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N-[(2-Hydroxy-4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
c1cc(c(cc1[N+](=O)[O-])O)NC(=S)NC(=O)C2CCCCC2
InChI=1S/C14H17N3O4S/c18-12-8-10(17(20)21)6-7-11(12)15-14(22)16-13(19)9-4-2-1-3-5-9/h6-9,18H,1-5H2,(H2,15,16,19,22)
XLJYPSVQUIAXLX-UHFFFAOYSA-N
CSID:4196340, http://www.chemspider.com/Chemical-Structure.4196340.html (accessed 03:40, Jul 5, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.21 (Adapted Stein & Brown method) Melting Pt (deg C): 227.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method) Subcooled liquid VP: 4.6E-010 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): 21.18 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.187E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -14.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8247 Biowin2 (Non-Linear Model) : 0.9002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2629 (weeks-months) Biowin4 (Primary Survey Model) : 3.7234 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0157 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2799 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): 6.13E-008 Pa (4.6E-010 mm Hg) Log Koa (Koawin est ): 17.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 48.9 Octanol/air (Koa) model: 1.6E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8121 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.973 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 741.3 Log Koc: 2.870 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 = 2.190 (BCF = 155) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.99E+012 hours (2.079E+011 days) Half-Life from Model Lake : 5.443E+013 hours (2.268E+012 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 4.47e-006 9.95 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.47 8.1e+003 0 Persistence Time: 1.86e+003 hr
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