Try beta.chemspider
- 2 of 2 defined stereocentres
Benzyl (trans-4-aminocyclohexyl)carbamate
c1ccc(cc1)COC(=O)N[C@H]2CC[C@@H](CC2)N
InChI=1S/C14H20N2O2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,15H2,(H,16,17)/t12-,13-
JQVBZZUMWRXDSQ-JOCQHMNTSA-N
CSID:18711224, http://www.chemspider.com/Chemical-Structure.18711224.html (accessed 04:48, Apr 25, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.76 (Adapted Stein & Brown method) Melting Pt (deg C): 117.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.31E-006 (Modified Grain method) Subcooled liquid VP: 7.73E-005 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): 2246 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3372.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.354E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9908 Biowin2 (Non-Linear Model) : 0.9677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6501 (weeks-months) Biowin4 (Primary Survey Model) : 3.7313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0524 Biowin6 (MITI Non-Linear Model): 0.0340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3459 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): 0.0103 Pa (7.73E-005 mm Hg) Log Koa (Koawin est ): 12.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000291 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0104 Mackay model : 0.0228 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.9889 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.459 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 398.3 Log Koc: 2.600 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.695E-004 L/mol-sec Kb Half-Life at pH 8: 81.488 years Kb Half-Life at pH 7: 814.877 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.139 (BCF = 13.78) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.043E+008 hours (2.935E+007 days) Half-Life from Model Lake : 7.683E+009 hours (3.201E+008 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.13e-005 2.92 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.61e+003 hr
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