Try beta.chemspider
- 4 of 5 defined stereocentres
(5xi,10alpha)-Pimara-7,15-dien-19-ol
OC[C@]3(CCC[C@@]2(C3C/C=C1/C[C@@](\C=C)(C)CC[C@@H]12)C)C
InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17?,18+,19+,20-/m0/s1
DUEINKIQNGZKPL-MMWAWKIVSA-N
CSID:9066798, http://www.chemspider.com/Chemical-Structure.9066798.html (accessed 12:00, Jun 10, 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) = 6.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.68 (Adapted Stein & Brown method) Melting Pt (deg C): 127.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-007 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.2271 log Kow used: 6.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.343E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.22 (KowWin est) Log Kaw used: -2.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2171 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0853 (months ) Biowin4 (Primary Survey Model) : 3.1007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4563 Biowin6 (MITI Non-Linear Model): 0.1676 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3019 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): 0.000281 Pa (2.11E-006 mm Hg) Log Koa (Koawin est ): 9.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0107 Octanol/air (Koa) model: 0.000256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.278 Mackay model : 0.46 Octanol/air (Koa) model: 0.0201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.7707 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.244E+004 Log Koc: 4.351 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 = 4.087 (BCF = 1.223e+004) log Kow used: 6.22 (estimated) Volatilization from Water: Henry LC: 3.89E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.3 hours (1.137 days) Half-Life from Model Lake : 440.2 hours (18.34 days) Removal In Wastewater Treatment: Total removal: 92.90 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.10 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00605 0.478 1000 Water 2.4 1.44e+003 1000 Soil 35.5 2.88e+003 1000 Sediment 62.1 1.3e+004 0 Persistence Time: 3.93e+003 hr
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