- Double-bond stereo
(2Z)-2-(2-Furylmethylene)-4,4-dimethylcholest-5-en-3-one
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(C/C(=C/c5ccco5)/C(=O)C4(C)C)C)C
InChI=1S/C34H50O2/c1-22(2)10-8-11-23(3)27-14-15-28-26-13-16-30-32(4,5)31(35)24(20-25-12-9-19-36-25)21-34(30,7)29(26)17-18-33(27,28)6/h9,12,16,19-20,22-23,26-29H,8,10-11,13-15,17-18,21H2,1-7H3/b24-20-
AWNANDKDJSTITK-GFMRDNFCSA-N
CSID:4902774, http://www.chemspider.com/Chemical-Structure.4902774.html (accessed 14:27, Apr 19, 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) = 10.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.04 (Adapted Stein & Brown method) Melting Pt (deg C): 221.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-011 (Modified Grain method) Subcooled liquid VP: 8.51E-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): 4.939e-007 log Kow used: 10.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6989e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.708E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.80 (KowWin est) Log Kaw used: -2.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0311 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4558 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6571 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1724 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3648 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): 1.13E-006 Pa (8.51E-009 mm Hg) Log Koa (Koawin est ): 13.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64 Octanol/air (Koa) model: 4.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.4174 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.539E+008 Log Koc: 8.405 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 = 0.500 (BCF = 3.162) log Kow used: 10.80 (estimated) Volatilization from Water: Henry LC: 8.56E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.41 hours Half-Life from Model Lake : 375.7 hours (15.65 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00298 0.691 1000 Water 0.745 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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