Try beta.chemspider
- 5 of 5 defined stereocentres
3-[(8R,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl bromoacetate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CCCOC(=O)CBr)O)CCC4=C3C=CC(=C4)O
InChI=1S/C23H31BrO4/c1-22-10-7-18-17-6-4-16(25)13-15(17)3-5-19(18)20(22)8-11-23(22,27)9-2-12-28-21(26)14-24/h4,6,13,18-20,25,27H,2-3,5,7-12,14H2,1H3/t18-,19-,20+,22+,23+/m1/s1
QHCQRUVEJHDCDR-IDNQLYMWSA-N
CSID:8497030, http://www.chemspider.com/Chemical-Structure.8497030.html (accessed 09:37, May 11, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.74 (Adapted Stein & Brown method) Melting Pt (deg C): 215.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-012 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.5754 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5358 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-014 atm-m3/mole Group Method: 2.87E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.208E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -12.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5179 Biowin2 (Non-Linear Model) : 0.0058 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8532 (months ) Biowin4 (Primary Survey Model) : 3.0566 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2900 Biowin6 (MITI Non-Linear Model): 0.0152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2069 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): 1.67E-008 Pa (1.25E-010 mm Hg) Log Koa (Koawin est ): 17.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 180 Octanol/air (Koa) model: 4.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0527 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.09E+004 Log Koc: 4.908 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.915E+000 L/mol-sec Kb Half-Life at pH 8: 21.597 hours Kb Half-Life at pH 7: 8.999 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.352 (BCF = 2251) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.334E+012 hours (1.806E+011 days) Half-Life from Model Lake : 4.728E+013 hours (1.97E+012 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 1.02e-005 2.05 1000 Water 5.08 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 26.9 1.3e+004 0 Persistence Time: 3.87e+003 hr
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