Try beta.chemspider
- 10 of 10 defined stereocentres
(3alpha,4alpha,5alpha)-4-Allylcholestan-3-ol
O[C@@H]3CC[C@@]4([C@@H]2[C@H]([C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC2)CC[C@H]4[C@@H]3C\C=C)C
InChI=1S/C30H52O/c1-7-9-23-26-13-12-22-25-15-14-24(21(4)11-8-10-20(2)3)29(25,5)18-16-27(22)30(26,6)19-17-28(23)31/h7,20-28,31H,1,8-19H2,2-6H3/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30+/m1/s1
GSFDFZOSYZNZOA-ROMNCUSUSA-N
CSID:7999674, http://www.chemspider.com/Chemical-Structure.7999674.html (accessed 14:08, 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) = 10.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.45 (Adapted Stein & Brown method) Melting Pt (deg C): 176.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.45E-011 (Modified Grain method) Subcooled liquid VP: 3.17E-009 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): 1.594e-005 log Kow used: 10.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8291e-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 : 2.81E-004 atm-m3/mole Group Method: 4.45E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.991E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.09 (KowWin est) Log Kaw used: -1.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3343 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9874 (months ) Biowin4 (Primary Survey Model) : 3.0517 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0949 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2297 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): 4.23E-007 Pa (3.17E-009 mm Hg) Log Koa (Koawin est ): 12.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1 Octanol/air (Koa) model: 0.263 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6064 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.654 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.521E+006 Log Koc: 6.931 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 = 0.580 (BCF = 3.805) log Kow used: 10.09 (estimated) Volatilization from Water: Henry LC: 4.45E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.36 hours (1.223 days) Half-Life from Model Lake : 493.9 hours (20.58 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0246 2.89 1000 Water 1.36 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight