Try beta.chemspider
3-[(3,3-Diphenylpropyl)carbamoyl]-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CC(=C1C2CCC1C(C2C(=O)NCCC(c3ccccc3)c4ccccc4)C(=O)O)C
InChI=1S/C27H31NO3/c1-17(2)23-21-13-14-22(23)25(27(30)31)24(21)26(29)28-16-15-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-22,24-25H,13-16H2,1-2H3,(H,28,29)(H,30,31)
DHJHVSUPQKWXTJ-UHFFFAOYSA-N
CSID:2161357, http://www.chemspider.com/Chemical-Structure.2161357.html (accessed 17:11, Apr 23, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.45 (Adapted Stein & Brown method) Melting Pt (deg C): 259.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-013 (Modified Grain method) Subcooled liquid VP: 6.76E-011 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): 0.02536 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056909 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 : 6.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.943E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -12.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1424 Biowin2 (Non-Linear Model) : 0.9899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5560 (weeks-months) Biowin4 (Primary Survey Model) : 3.7776 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0390 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3337 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): 9.01E-009 Pa (6.76E-011 mm Hg) Log Koa (Koawin est ): 18.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 333 Octanol/air (Koa) model: 6.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.7518 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.875 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.037E+005 Log Koc: 5.905 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 = 0.750 (BCF = 5.623) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 6.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.869E+011 hours (7.789E+009 days) Half-Life from Model Lake : 2.039E+012 hours (8.497E+010 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.000562 0.203 1000 Water 4.07 900 1000 Soil 50.2 1.8e+003 1000 Sediment 45.7 8.1e+003 0 Persistence Time: 3e+003 hr
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