Try beta.chemspider
- Double-bond stereo
- 3 of 7 defined stereocentres
3-{(3aR,6R,7E)-7-(Hydroxyimino)-3a,6-dimethyl-3-[(2R)-6-methyl-2-heptanyl]dodecahydro-1H-cyclopenta[a]naphthalen-6-yl}-1-propanol
OCCC[C@]3(\C(=N\O)CCC1C3CC[C@]2(C1CCC2[C@H](C)CCCC(C)C)C)C
InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20?,21?,22?,23?,25-,26-/m1/s1
OBKBVSFXEIFOMS-VANKHEDHSA-N
CSID:9699060, http://www.chemspider.com/Chemical-Structure.9699060.html (accessed 14:11, Jun 16, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.10 (Adapted Stein & Brown method) Melting Pt (deg C): 194.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.002891 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1008e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.320E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -6.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3453 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0384 (months ) Biowin4 (Primary Survey Model) : 3.0850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1670 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8355 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 13.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 3.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.6857 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.499 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 : 2.679E+006 Log Koc: 6.428 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 = 4.791 (BCF = 6.18e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.147E+004 hours (2978 days) Half-Life from Model Lake : 7.799E+005 hours (3.249E+004 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.049 7 1000 Water 1.5 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.6 1.3e+004 0 Persistence Time: 4.89e+003 hr
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