Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,3R)-3-[(2-Methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid
C[C@@]1(CC[C@H](C1(C)C)C(=O)Nc2ccccc2OC)C(=O)O
InChI=1S/C17H23NO4/c1-16(2)11(9-10-17(16,3)15(20)21)14(19)18-12-7-5-6-8-13(12)22-4/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,20,21)/t11-,17+/m0/s1
UHVXTHWPROQFCT-APPDUMDISA-N
CSID:652764, http://www.chemspider.com/Chemical-Structure.652764.html (accessed 10:28, Apr 26, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.39 (Adapted Stein & Brown method) Melting Pt (deg C): 202.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 9.62E-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): 38.03 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.52 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 : 8.70E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.352E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -12.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6491 Biowin2 (Non-Linear Model) : 0.6918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3524 (weeks-months) Biowin4 (Primary Survey Model) : 3.7684 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5283 Biowin6 (MITI Non-Linear Model): 0.2232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9360 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): 1.28E-005 Pa (9.62E-008 mm Hg) Log Koa (Koawin est ): 15.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.234 Octanol/air (Koa) model: 548 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2812 E-12 cm3/molecule-sec Half-Life = 0.585 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.3 Log Koc: 2.084 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: 2.90 (estimated) Volatilization from Water: Henry LC: 8.7E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+011 hours (4.9E+009 days) Half-Life from Model Lake : 1.283E+012 hours (5.346E+010 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 9e-007 14 1000 Water 13.3 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 1.76e+003 hr
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