Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,3aR,4R,7aR)-1-[(2R)-6-(Benzyloxy)-6-methyl-2-heptanyl]-7a-methyl-4-(phenylsulfonyl)octahydro-1H-indene
O=S(=O)(c1ccccc1)[C@@H]2CCC[C@@]3([C@H](CC[C@@H]23)[C@H](C)CCCC(OCc4ccccc4)(C)C)C
InChI=1S/C31H44O3S/c1-24(13-11-21-30(2,3)34-23-25-14-7-5-8-15-25)27-19-20-28-29(18-12-22-31(27,28)4)35(32,33)26-16-9-6-10-17-26/h5-10,14-17,24,27-29H,11-13,18-23H2,1-4H3/t24-,27-,28+,29-,31-/m1/s1
BXALHURXDHLIKD-VEZAKBLNSA-N
CSID:8871955, http://www.chemspider.com/Chemical-Structure.8871955.html (accessed 03:27, 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) = 8.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.08 (Adapted Stein & Brown method) Melting Pt (deg C): 241.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-012 (Modified Grain method) Subcooled liquid VP: 7.55E-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): 4.762e-005 log Kow used: 8.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1753e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.749E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.43 (KowWin est) Log Kaw used: -5.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0520 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7125 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3673 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5028 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): 1.01E-007 Pa (7.55E-010 mm Hg) Log Koa (Koawin est ): 14.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.8 Octanol/air (Koa) model: 57.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5899 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.618E+007 Log Koc: 7.209 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 = 2.853 (BCF = 712.6) log Kow used: 8.43 (estimated) Volatilization from Water: Henry LC: 2.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.611E+004 hours (1921 days) Half-Life from Model Lake : 5.032E+005 hours (2.097E+004 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 0.0155 4.62 1000 Water 0.72 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 57.3 3.89e+004 0 Persistence Time: 1.13e+004 hr
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