Try beta.chemspider
- 1 of 3 defined stereocentres
(5xi)-Abieta-8,13-dien-18-oic acid
O=C(O)C3(CCC[C@@]2(/C1=C(/C=C(/C(C)C)CC1)CCC23)C)C
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/t17?,19-,20?/m1/s1
MLBYBBUZURKHAW-SKINQDTJSA-N
CSID:9305574, http://www.chemspider.com/Chemical-Structure.9305574.html (accessed 23:06, Jun 15, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.31 (Adapted Stein & Brown method) Melting Pt (deg C): 156.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-007 (Modified Grain method) MP (exp database): 164.5 deg C Subcooled liquid VP: 9.66E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01808 log Kow used: 7.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.814E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.27 (KowWin est) Log Kaw used: -3.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3084 Biowin2 (Non-Linear Model) : 0.0165 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4711 (weeks-months) Biowin4 (Primary Survey Model) : 3.4900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2364 Biowin6 (MITI Non-Linear Model): 0.0606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0039 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00129 Pa (9.66E-006 mm Hg) Log Koa (Koawin est ): 10.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00233 Octanol/air (Koa) model: 0.014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0776 Mackay model : 0.157 Octanol/air (Koa) model: 0.528 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.8379 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.599 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.199E+004 Log Koc: 4.342 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.27 (estimated) Volatilization from Water: Henry LC: 7.98E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 129.4 hours (5.391 days) Half-Life from Model Lake : 1557 hours (64.88 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000294 0.0186 1000 Water 2.04 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.04e+003 hr
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