Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-methyloctahydro-1H-inden-4-ol
C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI=1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10-,11+,12+,13-/m1/s1
FUBPRYXDIHQLGH-NAWOPXAZSA-N
CSID:9217246, http://www.chemspider.com/Chemical-Structure.9217246.html (accessed 09:36, May 13, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.06 (Adapted Stein & Brown method) Melting Pt (deg C): 92.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-006 (Modified Grain method) Subcooled liquid VP: 1.67E-005 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): 129 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1792.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-007 atm-m3/mole Group Method: 1.14E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.100E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -4.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7800 Biowin2 (Non-Linear Model) : 0.6239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8378 (weeks ) Biowin4 (Primary Survey Model) : 3.6468 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6059 Biowin6 (MITI Non-Linear Model): 0.4915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0133 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00223 Pa (1.67E-005 mm Hg) Log Koa (Koawin est ): 7.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00135 Octanol/air (Koa) model: 8.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0464 Mackay model : 0.0973 Octanol/air (Koa) model: 0.00065 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5118 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.502 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.7 Log Koc: 1.356 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 = 1.524 (BCF = 33.42) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 5.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1488 hours (61.99 days) Half-Life from Model Lake : 1.635E+004 hours (681.4 days) Removal In Wastewater Treatment: Total removal: 4.89 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.756 9 1000 Water 24.9 360 1000 Soil 74 720 1000 Sediment 0.34 3.24e+003 0 Persistence Time: 476 hr
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