Try beta.chemspider
3-{[3-(Cyclopentylcarbamoyl)-1-ethyl-1H-pyrazol-4-yl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CCn1cc(c(n1)C(=O)NC2CCCC2)NC(=O)C3C4CCC(C3C(=O)O)C4=C(C)C
InChI=1S/C23H32N4O4/c1-4-27-11-16(20(26-27)22(29)24-13-7-5-6-8-13)25-21(28)18-14-9-10-15(17(14)12(2)3)19(18)23(30)31/h11,13-15,18-19H,4-10H2,1-3H3,(H,24,29)(H,25,28)(H,30,31)
GWOLHPRCLHZMIN-UHFFFAOYSA-N
CSID:12786518, http://www.chemspider.com/Chemical-Structure.12786518.html (accessed 05:51, Jun 6, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.78 (Adapted Stein & Brown method) Melting Pt (deg C): 296.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-016 (Modified Grain method) Subcooled liquid VP: 6.16E-013 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): 0.2663 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.02 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 : 5.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -15.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0365 Biowin2 (Non-Linear Model) : 0.9502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5083 (weeks-months) Biowin4 (Primary Survey Model) : 4.0259 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1111 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9439 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): 8.21E-011 Pa (6.16E-013 mm Hg) Log Koa (Koawin est ): 20.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+004 Octanol/air (Koa) model: 4.01E+007 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 = 341.4107 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.557 Min 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 : 148.8 Log Koc: 2.173 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: 4.55 (estimated) Volatilization from Water: Henry LC: 5.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.278E+014 hours (9.493E+012 days) Half-Life from Model Lake : 2.485E+015 hours (1.036E+014 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.000113 0.176 1000 Water 9.95 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.37 8.1e+003 0 Persistence Time: 1.98e+003 hr
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