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10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11-ol
CC12CCC3(CC1CCC4C2C(CC5(C4CCC5C6(OCCO6)C)C)O)OCCO3
InChI=1S/C25H40O5/c1-22-8-9-25(29-12-13-30-25)14-16(22)4-5-17-18-6-7-20(24(3)27-10-11-28-24)23(18,2)15-19(26)21(17)22/h16-21,26H,4-15H2,1-3H3
CJKKIDXADPDOMP-UHFFFAOYSA-N
CSID:2400473, http://www.chemspider.com/Chemical-Structure.2400473.html (accessed 16:53, Apr 26, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.50 (Adapted Stein & Brown method) Melting Pt (deg C): 200.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-011 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.453 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.065E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -10.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4191 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5465 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7177 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2110 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8393 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): 1.59E-007 Pa (1.19E-009 mm Hg) Log Koa (Koawin est ): 15.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.9 Octanol/air (Koa) model: 951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.3809 E-12 cm3/molecule-sec Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.64 Log Koc: 1.650 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 = 3.098 (BCF = 1252) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 5.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+009 hours (9.299E+007 days) Half-Life from Model Lake : 2.435E+010 hours (1.014E+009 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.000755 3.99 1000 Water 3.05 4.32e+003 1000 Soil 84.3 8.64e+003 1000 Sediment 12.7 3.89e+004 0 Persistence Time: 9.16e+003 hr
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