Try beta.chemspider
- 2 of 2 defined stereocentres
trans-4-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}cyclohexanecarboxylic acid
C1[C@@H](CC[C@H](C1)NC(=O)N(N=O)CCCl)C(=O)O
InChI=1S/C10H16ClN3O4/c11-5-6-14(13-18)10(17)12-8-3-1-7(2-4-8)9(15)16/h7-8H,1-6H2,(H,12,17)(H,15,16)/t7-,8-
VGKZBAMIYUHSMU-ZKCHVHJHSA-N
CSID:19973516, http://www.chemspider.com/Chemical-Structure.19973516.html (accessed 16:38, 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) = 2.15 Log Kow (Exper. database match) = 1.68 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 1.53 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.14 (Adapted Stein & Brown method) Melting Pt (deg C): 181.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-008 (Modified Grain method) Subcooled liquid VP: 1.28E-006 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): 815.2 log Kow used: 1.53 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.354E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (exp database) Log Kaw used: -13.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5766 Biowin2 (Non-Linear Model) : 0.1048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7769 (weeks ) Biowin4 (Primary Survey Model) : 3.7320 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2708 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6590 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (Koawin est ): 14.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: 148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.2222 E-12 cm3/molecule-sec Half-Life = 0.461 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.76 Log Koc: 1.565 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: 1.53 (expkow database) Volatilization from Water: Henry LC: 1.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.07E+011 hours (2.946E+010 days) Half-Life from Model Lake : 7.713E+012 hours (3.214E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.31e-008 11.1 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 655 hr
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