Try beta.chemspider
- 1 of 5 defined stereocentres
(17beta)-3-Methoxyestra-1,3,5(10)-trien-17-yl phenylcarbamate
CC12CCC3c4ccc(cc4CCC3C1CC[C@@H]2OC(=O)Nc5ccccc5)OC
InChI=1S/C26H31NO3/c1-26-15-14-21-20-11-9-19(29-2)16-17(20)8-10-22(21)23(26)12-13-24(26)30-25(28)27-18-6-4-3-5-7-18/h3-7,9,11,16,21-24H,8,10,12-15H2,1-2H3,(H,27,28)/t21?,22?,23?,24-,26?/m0/s1
PQMLUQDWRKGALJ-IIZYZSMLSA-N
CSID:36025, http://www.chemspider.com/Chemical-Structure.36025.html (accessed 17:40, May 21, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.21 (Adapted Stein & Brown method) Melting Pt (deg C): 207.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-010 (Modified Grain method) Subcooled liquid VP: 5.45E-008 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): 0.00371 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001212 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.205E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -8.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8194 Biowin2 (Non-Linear Model) : 0.8504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8583 (months ) Biowin4 (Primary Survey Model) : 3.2478 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1379 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7094 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): 7.27E-006 Pa (5.45E-008 mm Hg) Log Koa (Koawin est ): 15.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.413 Octanol/air (Koa) model: 277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.0248 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.534E+005 Log Koc: 5.931 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.604 (BCF = 4.015e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.018E+006 hours (2.924E+005 days) Half-Life from Model Lake : 7.656E+007 hours (3.19E+006 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.00591 1.93 1000 Water 1.42 1.44e+003 1000 Soil 39.6 2.88e+003 1000 Sediment 59 1.3e+004 0 Persistence Time: 5.51e+003 hr
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