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- Charge
- 1 of 1 defined stereocentres
2-{[(2R)-2-Cyano-3-methyl-2-butanyl]carbamoyl}benzoate
O=C([O-])c1ccccc1C(=O)N[C@](C#N)(C)C(C)C
InChI=1S/C14H16N2O3/c1-9(2)14(3,8-15)16-12(17)10-6-4-5-7-11(10)13(18)19/h4-7,9H,1-3H3,(H,16,17)(H,18,19)/p-1/t14-/m0/s1
KCUOMAWBYCUWMA-AWEZNQCLSA-M
CSID:5328737, http://www.chemspider.com/Chemical-Structure.5328737.html (accessed 04:41, Jul 8, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.36 (Adapted Stein & Brown method) Melting Pt (deg C): 200.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-007 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): 135.1 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3612.7 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 : 1.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.310E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -14.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.538 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1337 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3631 (weeks-months) Biowin4 (Primary Survey Model) : 3.4667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5641 Biowin6 (MITI Non-Linear Model): 0.3576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5867 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 16.538 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 8.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8929 E-12 cm3/molecule-sec Half-Life = 2.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.55 Log Koc: 1.513 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: 2.25 (estimated) Volatilization from Water: Henry LC: 1.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.497E+012 hours (3.124E+011 days) Half-Life from Model Lake : 8.178E+013 hours (3.408E+012 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 1.19e-008 66 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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