Try beta.chemspider
- 3 of 11 defined stereocentres
(1bR,5aR,7aS)-1b-Hydroxy-5a,7a-dimethylhexadecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(2H,4'H)-dione
C[C@]12CCC(=O)C[C@]1(C3CC3C4C2CC[C@]5(C4C6CC6C57CCC(=O)O7)C)O
InChI=1S/C24H32O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h13-17,19-20,27H,3-11H2,1-2H3/t13?,14?,15?,16?,17?,19?,20?,21-,22+,23-,24?/m1/s1
RQANBDIXNMIXPA-DFYCMJOBSA-N
CSID:13117385, http://www.chemspider.com/Chemical-Structure.13117385.html (accessed 23:10, Jun 17, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.76 (Adapted Stein & Brown method) Melting Pt (deg C): 210.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-012 (Modified Grain method) Subcooled liquid VP: 2.7E-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): 33.86 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-012 atm-m3/mole Group Method: 1.90E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.363E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -9.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0098 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5656 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6840 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): 3.6E-008 Pa (2.7E-010 mm Hg) Log Koa (Koawin est ): 12.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83.3 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2132 E-12 cm3/molecule-sec Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.457 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3922 Log Koc: 3.593 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 = 1.610 (BCF = 40.73) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.9E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.043E+012 hours (2.518E+011 days) Half-Life from Model Lake : 6.592E+013 hours (2.747E+012 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 1.82e-006 14.9 1000 Water 6.84 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.193 3.89e+004 0 Persistence Time: 6.49e+003 hr
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