Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,4R,7aR)-4-(Benzyloxy)-7a-methyl-1-[(2R)-6-methyl-2-heptanyl]-2,4,5,6,7,7a-hexahydro-1H-indene
O([C@H]2/C1=C/C[C@@H]([C@]1(CCC2)C)[C@H](C)CCCC(C)C)Cc3ccccc3
InChI=1S/C25H38O/c1-19(2)10-8-11-20(3)22-15-16-23-24(14-9-17-25(22,23)4)26-18-21-12-6-5-7-13-21/h5-7,12-13,16,19-20,22,24H,8-11,14-15,17-18H2,1-4H3/t20-,22-,24-,25-/m1/s1
JRINBTCSBVPZMA-NBUHOVDFSA-N
CSID:8959666, http://www.chemspider.com/Chemical-Structure.8959666.html (accessed 11:28, Apr 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) = 8.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.21 (Adapted Stein & Brown method) Melting Pt (deg C): 139.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-007 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 0.0002381 log Kow used: 8.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00047546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.503E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.65 (KowWin est) Log Kaw used: -1.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1755 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2168 (months ) Biowin4 (Primary Survey Model) : 3.1779 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1297 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0684 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): 0.000927 Pa (6.95E-006 mm Hg) Log Koa (Koawin est ): 9.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00324 Octanol/air (Koa) model: 0.00154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.206 Octanol/air (Koa) model: 0.11 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.5126 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.991 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.018E+006 Log Koc: 6.008 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 = 2.549 (BCF = 353.7) log Kow used: 8.65 (estimated) Volatilization from Water: Henry LC: 0.00174 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.555 hours Half-Life from Model Lake : 185.8 hours (7.74 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 0.013 1.29 1000 Water 1.4 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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