Try beta.chemspider
- 8 of 9 defined stereocentres
(1R,3aS,3bR,7aR,8aS,8bS,8cS,10aS)-1-Acetyl-5-chloro-3-hydroxy-8b,10a-dimethyl-7-oxo-1,2,3,3a,3b,7,7a,8,8a,8b,8c,9,10,10a-tetradecahydrocyclopenta[a]cyclopropa[g]phenanthren-1-yl acetate
O=C(O[C@@]5(C(=O)C)[C@]4(CC[C@H]2[C@@H](\C=C(\Cl)/C1=C/C(=O)[C@@H]3C[C@@H]3[C@@]12C)[C@@H]4C(O)C5)C)C
InChI=1S/C24H29ClO5/c1-11(26)24(30-12(2)27)10-20(29)21-14-8-18(25)17-9-19(28)13-7-16(13)23(17,4)15(14)5-6-22(21,24)3/h8-9,13-16,20-21,29H,5-7,10H2,1-4H3/t13-,14-,15+,16+,20?,21-,22+,23+,24+/m1/s1
HRANPRDGABOKNQ-XHLVMSDXSA-N
CSID:8201411, http://www.chemspider.com/Chemical-Structure.8201411.html (accessed 07:59, Apr 23, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.80 (Adapted Stein & Brown method) Melting Pt (deg C): 213.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 34.34 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.704E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -12.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2248 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6881 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9761 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5360 Biowin6 (MITI Non-Linear Model): 0.0181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3691 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (Koawin est ): 14.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 217 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 = 71.2449 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.752895 E-17 cm3/molecule-sec Half-Life = 1.522 Days (at 7E11 mol/cm3) Half-Life = 36.531 Hrs 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 : 534.2 Log Koc: 2.728 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.333 (BCF = 21.53) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 1.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007E+011 hours (4.195E+009 days) Half-Life from Model Lake : 1.098E+012 hours (4.576E+010 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000237 3.28 1000 Water 10.2 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 0.123 3.89e+004 0 Persistence Time: 5.23e+003 hr
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