ChemSpider 2D Image | 5-Chloro-N-[4-(cyclohexylamino)-3-nitrophenyl]-2-hydroxybenzamide | C19H20ClN3O4

5-Chloro-N-[4-(cyclohexylamino)-3-nitrophenyl]-2-hydroxybenzamide

  • Molecular FormulaC19H20ClN3O4
  • Average mass389.833 Da
  • Monoisotopic mass389.114227 Da
  • ChemSpider ID4675394

More details:






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

5-Chlor-N-[4-(cyclohexylamino)-3-nitrophenyl]-2-hydroxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-[4-(cyclohexylamino)-3-nitrophenyl]-2-hydroxybenzamide [ACD/IUPAC Name]
5-Chloro-N-[4-(cyclohexylamino)-3-nitrophényl]-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-[4-(cyclohexylamino)-3-nitrophenyl]-2-hydroxy- [ACD/Index Name]
5-Chloro-3'-nitro-4'-cyclohexylaminosalicylanilide
62450-33-3 [RN]
Benzamide, 5-chloro-N-(4-(cyclohexylamino)-3-nitrophenyl)-2-hydroxy-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 266.6±30.1 °C
Index of Refraction: 1.696
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16114.34
ACD/KOC (pH 5.5): 35667.82
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 10703.25
ACD/KOC (pH 7.4): 23690.81
Polar Surface Area: 107 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 272.5±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.49E-014  (Modified Grain method)
    Subcooled liquid VP: 1.62E-011 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):  0.01547
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -12.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1667
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8287  (months      )
   Biowin4 (Primary Survey Model) :   3.1483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4355
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6784
 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):  2.16E-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 19.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  3.72E+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 =  46.1603 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 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    :  1.177E+004
      Log Koc:  4.071 

 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 = 4.655 (BCF = 4.519e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.028E+010  hours   (3.345E+009 days)
    Half-Life from Model Lake : 8.758E+011  hours   (3.649E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00281         5.56         1000       
   Water     1.33            1.44e+003    1000       
   Soil      42.5            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.99e+003 hr




                    

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