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Citation
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HERO ID
660158
Reference Type
Journal Article
Title
Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital calculations
Author(s)
Klamt, A
Year
1993
Is Peer Reviewed?
Yes
Journal
Chemosphere
ISSN:
0045-6535
EISSN:
1879-1298
Report Number
BIOSIS/93/19678
Book Title
Chemosphere
Volume
26
Issue
7
Page Numbers
1273-1289
Language
English
DOI
10.1016/0045-6535(93)90181-4
Web of Science Id
WOS:A1993KY87800003
Abstract
BIOSIS COPYRIGHT: BIOL ABS. A new molecular orbital based estimation method for the rate constants of degradation of organic compounds by hydroxyl radicals is introduced. It covers the three most important reaction mechanisms, i.e. the addition to carbon double bonds, the addition to aromatic rings and the hydrogen abstraction from aliphatic carbon atoms. The new method is more generally applicable and in wide areas more accurate than the well-known estimation algorithm introduced by Atkinson. Thus it should become a valuable tool for the estimation of OH-radical rate constants, which are important parameters for the ecological screening of organic compounds.
Keywords
Mathematics; Statistics; Biology; Gases; Biophysics; Macromolecular systems; Molecular biology; Environmental pollutants poisoning; Occupational diseases; Air pollution; Soil pollutants; Water pollution; 31717-44-9; 27323-18-8; 25551-13-7; 25550-14-5; 5989-27-5; 4054-38-0; 3073-66-3; 2436-90-0; 2216-34-4; 1825-31-6; 1634-04-4; 1574-41-0; 1330-20-7; 1319-77-3; 1319-73-9; 1300-71-6; 1069-53-0; 931-64-6; 763-29-1; 628-92-2; 628-41-1; 627-20-3; 625-27-4; 624-64-6; 594-82-1; 594-20-7; 593-70-4; 593-53-3; 592-57-4; 592-46-1; 592-42-7; 591-93-5; 591-50-4; 591-49-1; 590-18-1; 581-40-8; 576-24-9; 571-58-4; 563-79-1; 563-46-2; 563-45-1; 544-25-2; 541-73-1; 540-84-1; 540-54-5; 534-15-6; 513-81-5; 513-35-9; 505-22-6; 498-66-8; 496-16-2; 464-06-2; 463-82-1; 462-06-6; 392-56-3; 353-36-6; 292-64-8; 291-64-5; 290-87-9; 288-47-1; 287-92-3; 281-23-2; 279-23-2; 208-96-8; 156-60-5; 156-59-2; 142-68-7; 142-29-0; 142-28-9; 130-15-4; 124-18-5; 123-91-1; 121-69-7; 121-46-0; 120-83-2; 120-82-1; 120-12-7; 119-64-2; 115-10-6; 115-07-1; 111-65-9; 110-88-3; 110-86-1; 110-83-8; 110-82-7; 110-02-1; 110-00-9; 109-99-9; 109-97-7; 109-66-0; 108-98-5; 108-95-2; 108-90-7; 108-88-3; 108-87-2; 108-86-1; 108-08-7; 107-83-5; 106-99-0; 106-98-9; 106-97-8; 106-46-7; 103-65-1; 100-66-3; 100-47-0; 100-42-5; 100-41-4; 99-86-5; 99-85-4; 99-83-2; 98-82-8; 98-56-6; 98-08-8; 98-06-6; 96-18-4; 96-14-0; 95-80-7; 95-50-1; 92-52-4; 91-57-6; 91-20-3; 90-12-0; 86-73-7; 85-01-8; 83-32-9; 79-29-8; 78-87-5; 78-79-5; 78-78-4; 75-83-2; 75-46-7; 75-45-6; 75-43-4; 75-29-6; 75-28-5; 75-10-5; 75-09-2; 75-01-4; 75-00-3; 74-98-6; 74-87-3; 74-85-1; 74-84-0; 74-82-8; 71-43-2; 62-53-3; 60-29-7
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