Try beta.chemspider
- 4 of 7 defined stereocentres
(3'S,5'R,10'S,13'S)-10',13'-Dimethyltetradecahydro-2'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-3'-ol
C[C@]12CC[C@@H](C[C@@H]1CC3(C4C2CC[C@]5(C4CCC56OCCO6)C)OCCO3)O
InChI=1S/C23H36O5/c1-20-6-3-16(24)13-15(20)14-22(25-9-10-26-22)19-17(20)4-7-21(2)18(19)5-8-23(21)27-11-12-28-23/h15-19,24H,3-14H2,1-2H3/t15-,16+,17?,18?,19?,20+,21+/m1/s1
HRIXNAXMXQKTSZ-RZJYRHOWSA-N
CSID:2035069, http://www.chemspider.com/Chemical-Structure.2035069.html (accessed 21:38, Apr 25, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.59 (Adapted Stein & Brown method) Melting Pt (deg C): 190.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-011 (Modified Grain method) Subcooled liquid VP: 5.09E-009 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): 1.052 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.610E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -10.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4058 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6085 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2816 Biowin6 (MITI Non-Linear Model): 0.0121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7991 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): 6.79E-007 Pa (5.09E-009 mm Hg) Log Koa (Koawin est ): 15.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.42 Octanol/air (Koa) model: 1.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.0541 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.036 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.35 Log Koc: 1.186 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 = 2.925 (BCF = 840.8) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.803E+009 hours (1.585E+008 days) Half-Life from Model Lake : 4.149E+010 hours (1.729E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.000104 4.07 1000 Water 3.34 4.32e+003 1000 Soil 88.3 8.64e+003 1000 Sediment 8.37 3.89e+004 0 Persistence Time: 8.86e+003 hr
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