Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha)-Pregnane
CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C
InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
JWMFYGXQPXQEEM-GCOKGBOCSA-N
CSID:5256800, http://www.chemspider.com/Chemical-Structure.5256800.html (accessed 22:35, Jun 15, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.62 (Adapted Stein & Brown method) Melting Pt (deg C): 102.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000148 (Modified Grain method) MP (exp database): 84.5 deg C Subcooled liquid VP: 0.00055 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): 0.001446 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E+000 atm-m3/mole Group Method: 1.90E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.886E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: 1.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2423 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1373 (months ) Biowin4 (Primary Survey Model) : 3.1246 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2992 Biowin6 (MITI Non-Linear Model): 0.0573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0480 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6997 BioHC Half-Life (days) : 500.8007 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0733 Pa (0.00055 mm Hg) Log Koa (Koawin est ): 5.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.09E-005 Octanol/air (Koa) model: 1.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00148 Mackay model : 0.00326 Octanol/air (Koa) model: 1.14E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.2149 E-12 cm3/molecule-sec Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.777E+005 Log Koc: 5.990 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 = 4.039 (BCF = 1.095e+004) log Kow used: 7.56 (estimated) Volatilization from Water: Henry LC: 1.53 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.734 hours Half-Life from Model Lake : 161.3 hours (6.723 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.62 percent Total biodegradation: 0.51 percent Total sludge adsorption: 78.57 percent Total to Air: 17.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0882 8.5 1000 Water 1.47 1.44e+003 1000 Soil 28.8 2.88e+003 1000 Sediment 69.6 1.3e+004 0 Persistence Time: 4.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight