ChemSpider 2D Image | 3,4,6-Trichloro-2-nitrophenyl cyclohexylcarbamate | C13H13Cl3N2O4

3,4,6-Trichloro-2-nitrophenyl cyclohexylcarbamate

  • Molecular FormulaC13H13Cl3N2O4
  • Average mass367.612 Da
  • Monoisotopic mass365.994080 Da
  • ChemSpider ID90119

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,4,6-Trichlor-2-nitrophenyl-cyclohexylcarbamat [German] [ACD/IUPAC Name]
3,4,6-Trichloro-2-nitrophenyl cyclohexylcarbamate [ACD/IUPAC Name]
Carbamic acid, N-cyclohexyl-, 3,4,6-trichloro-2-nitrophenyl ester [ACD/Index Name]
Cyclohexylcarbamate de 3,4,6-trichloro-2-nitrophényle [French] [ACD/IUPAC Name]
14572-54-4 [RN]
2-Nitro-3,4,6-trichlorophenol cyclohexylcarbamate
Cyclohexanecarbamic acid, 3,4,6-trichloro-2-nitrophenyl ester
Cyclohexanecarbamic acid, 3,4,6-trichloro-2-nitrophenyl ester (8CI)
CYCLOHEXANECARBAMICACID, 3,4,6-TRICHLORO-2-NITROPHENYL ESTER (8CI)
Cyclohexylcarbamic acid 3,4,6-trichloro-2-nitrophenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2903132 [DBID]
NSC 203128 [DBID]
NSC203128 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 458.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.0±28.7 °C
Index of Refraction: 1.602
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2626.74
ACD/KOC (pH 5.5): 9754.66
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2623.44
ACD/KOC (pH 7.4): 9742.41
Polar Surface Area: 84 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 242.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.1205
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99124 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -8.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2002
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5507  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4748
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2408
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  5.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7960 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  496.2
      Log Koc:  2.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.339E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.062  hours  
  Kb Half-Life at pH 7:      20.615  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.100 (BCF = 1258)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+007  hours   (4.992E+005 days)
    Half-Life from Model Lake : 1.307E+008  hours   (5.446E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000248        8.07         1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.4            8.64e+003    1000       
   Sediment  12.6            3.89e+004    0          
     Persistence Time: 9.28e+003 hr

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