Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1S,6S)-6-[(2,5-Dimethylphenyl)carbamoyl]-3-cyclohexene-1-carboxylate
O=C(Nc1cc(ccc1C)C)[C@@H]2[C@@H](C([O-])=O)C\C=C/C2
InChI=1S/C16H19NO3/c1-10-7-8-11(2)14(9-10)17-15(18)12-5-3-4-6-13(12)16(19)20/h3-4,7-9,12-13H,5-6H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1
JKNZNZPXDDOWOY-STQMWFEESA-M
CSID:5296853, http://www.chemspider.com/Chemical-Structure.5296853.html (accessed 06:40, Jun 1, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.92 (Adapted Stein & Brown method) Melting Pt (deg C): 199.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-009 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 62.37 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.72 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 : 8.94E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.084E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -11.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0096 Biowin2 (Non-Linear Model) : 0.9738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7558 (weeks ) Biowin4 (Primary Survey Model) : 3.9073 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3911 Biowin6 (MITI Non-Linear Model): 0.1092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8830 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 14.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 49.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.8999 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 212.8 Log Koc: 2.328 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: 2.87 (estimated) Volatilization from Water: Henry LC: 8.94E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+010 hours (4.511E+008 days) Half-Life from Model Lake : 1.181E+011 hours (4.921E+009 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 1.57e-005 0.863 1000 Water 17.2 360 1000 Soil 82.6 720 1000 Sediment 0.226 3.24e+003 0 Persistence Time: 770 hr
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