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N-(3-Oxofurostan-26-yl)acetamide
CC1C(OC2C1C3(CCC4C(C3C2)CCC5C4(CCC(=O)C5)C)C)CCC(C)CNC(=O)C
InChI=1S/C29H47NO3/c1-17(16-30-19(3)31)6-9-25-18(2)27-26(33-25)15-24-22-8-7-20-14-21(32)10-12-28(20,4)23(22)11-13-29(24,27)5/h17-18,20,22-27H,6-16H2,1-5H3,(H,30,31)
SPVIENZCZXCSRQ-UHFFFAOYSA-N
CSID:500081, http://www.chemspider.com/Chemical-Structure.500081.html (accessed 00:36, Apr 24, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.69 (Adapted Stein & Brown method) Melting Pt (deg C): 241.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-012 (Modified Grain method) Subcooled liquid VP: 7.28E-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): 0.1622 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.233E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -10.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0314 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6781 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0540 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0885 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1796 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): 9.71E-008 Pa (7.28E-010 mm Hg) Log Koa (Koawin est ): 15.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.9 Octanol/air (Koa) model: 834 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6286 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 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 : 3.069E+005 Log Koc: 5.487 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 = 2.829 (BCF = 675.1) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.571E+009 hours (1.905E+008 days) Half-Life from Model Lake : 4.987E+010 hours (2.078E+009 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000819 3.54 1000 Water 3.54 4.32e+003 1000 Soil 89.9 8.64e+003 1000 Sediment 6.53 3.89e+004 0 Persistence Time: 8.52e+003 hr
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