- 8 of 8 defined stereocentres
2,2'-{(3R,3aR,5aS,6S,7S,9aR,9bS)-3a,6-Dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalene-6,7-diyl}diethanol
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]3(C)CCO)CCO)C
InChI=1S/C27H50O2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21(14-17-28)26(4,16-18-29)25(22)13-15-27(23,24)5/h19-25,28-29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
MYDRWTVVYQCTQX-CJPSHIORSA-N
CSID:2339541, http://www.chemspider.com/Chemical-Structure.2339541.html (accessed 05:44, Mar 29, 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) = 8.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.04 (Adapted Stein & Brown method) Melting Pt (deg C): 186.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-012 (Modified Grain method) Subcooled liquid VP: 4.27E-010 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): 0.0001174 log Kow used: 8.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00071798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-005 atm-m3/mole Group Method: 2.50E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.970E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.64 (KowWin est) Log Kaw used: -3.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5035 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1961 (months ) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3869 Biowin6 (MITI Non-Linear Model): 0.0611 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6373 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): 5.69E-008 Pa (4.27E-010 mm Hg) Log Koa (Koawin est ): 11.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.7 Octanol/air (Koa) model: 0.195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.94 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4566 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.887 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.103E+004 Log Koc: 4.909 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 = 1.069 (BCF = 11.73) log Kow used: 8.64 (estimated) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 90.17 hours (3.757 days) Half-Life from Model Lake : 1153 hours (48.03 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0419 5.77 1000 Water 1.34 1.44e+003 1000 Soil 32.6 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.97e+003 hr
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