ChemSpider 2D Image | Methyl 4-(cyclohexylamino)-3-nitrobenzoate | C14H18N2O4

Methyl 4-(cyclohexylamino)-3-nitrobenzoate

  • Molecular FormulaC14H18N2O4
  • Average mass278.304 Da
  • Monoisotopic mass278.126648 Da
  • ChemSpider ID2245192

More details:

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

4-(Cyclohexylamino)-3-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(cyclohexylamino)-3-nitro-, methyl ester [ACD/Index Name]
Methyl 4-(cyclohexylamino)-3-nitrobenzoate [ACD/IUPAC Name]
Methyl-4-(cyclohexylamino)-3-nitrobenzoat [German] [ACD/IUPAC Name]
[503859-26-5] [RN]
3-Nitro-4-(Cyclohexylamino) Benzoic Acid Methyl Ester
3-Nitro-4-(cyclohexylamino)benzoic acid methyl ester
3-Nitro-4-(Cyclohexylamino)BenzoicAcidMethylEster
503859-26-5 [RN]
Benzoic acid, 3-nitro-4-(cyclohexylamino)-,methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3316/0140962 [DBID]
ZINC04622301 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 440.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.0±25.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 75.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 912.17
    ACD/KOC (pH 5.5): 4575.32
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 912.17
    ACD/KOC (pH 7.4): 4575.32
    Polar Surface Area: 84 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 221.1±3.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-014  (Modified Grain method)
    Subcooled liquid VP: 6.57E-012 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):  527.4
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -17.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5550
   Biowin2 (Non-Linear Model)     :   0.7712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1941
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6341
 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):  8.76E-010 Pa (6.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  6.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5087 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  671.6
      Log Koc:  2.827 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.395E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.470  years  
  Kb Half-Life at pH 7:      64.698  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.640 (BCF = 4.369)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+016  hours   (7.635E+014 days)
    Half-Life from Model Lake : 1.999E+017  hours   (8.329E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.19e-007       6.84         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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