Try beta.chemspider
3-(3-Isopropenyl-4,9,14-trimethyl-20-methylene-18-norpregnan-4-yl)propanoic acid
CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC(C4(C)CCC(=O)O)C(=C)C)C)C)C
InChI=1S/C30H48O2/c1-19(2)21-11-15-28(6)23(21)13-18-30(8)25(28)10-9-24-27(5,16-14-26(31)32)22(20(3)4)12-17-29(24,30)7/h21-25H,1,3,9-18H2,2,4-8H3,(H,31,32)
STWHPCOPDBFRNW-UHFFFAOYSA-N
CSID:4479031, http://www.chemspider.com/Chemical-Structure.4479031.html (accessed 10:18, Jul 4, 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) = 10.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.13 (Adapted Stein & Brown method) Melting Pt (deg C): 205.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-010 (Modified Grain method) Subcooled liquid VP: 6.51E-008 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): 5.979e-006 log Kow used: 10.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00022588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.720E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.36 (KowWin est) Log Kaw used: -2.738 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1253 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7414 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1987 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7965 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): 8.68E-006 Pa (6.51E-008 mm Hg) Log Koa (Koawin est ): 13.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.346 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.1668 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.979 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.582E+006 Log Koc: 6.747 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: 10.36 (estimated) Volatilization from Water: Henry LC: 4.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 29.64 hours (1.235 days) Half-Life from Model Lake : 499.4 hours (20.81 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 0.00676 1.67 1000 Water 0.737 4.32e+003 1000 Soil 40.3 8.64e+003 1000 Sediment 59 3.89e+004 0 Persistence Time: 1.09e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight