Try beta.chemspider
- 7 of 9 defined stereocentres
(3beta,13xi,17xi)-Gammaceran-3-ol
O[C@H]5CC[C@@]4([C@@H]3[C@@]([C@]1(C([C@@]2(C(CC1)C(C)(C)CCC2)C)CC3)C)(C)CC[C@H]4C5(C)C)C
InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20?,21-,22?,23+,24-,27-,28-,29+,30+/m0/s1
BFNSRKHIVITRJP-XYMJMPDDSA-N
CSID:8540758, http://www.chemspider.com/Chemical-Structure.8540758.html (accessed 20:35, Apr 26, 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) = 9.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.56 (Adapted Stein & Brown method) Melting Pt (deg C): 189.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 5.86E-009 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): 7.845e-005 log Kow used: 9.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-004 atm-m3/mole Group Method: 1.62E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.982E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.28 (KowWin est) Log Kaw used: -2.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4014 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1389 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4380 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2860 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7960 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): 7.81E-007 Pa (5.86E-009 mm Hg) Log Koa (Koawin est ): 11.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84 Octanol/air (Koa) model: 0.0689 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7347 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.075 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.707E+006 Log Koc: 6.673 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 = 1.691 (BCF = 49.08) log Kow used: 9.28 (estimated) Volatilization from Water: Henry LC: 1.62E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 76.95 hours (3.206 days) Half-Life from Model Lake : 1013 hours (42.21 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0191 6.15 1000 Water 0.71 4.32e+003 1000 Soil 42.6 8.64e+003 1000 Sediment 56.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
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