ChemSpider 2D Image | 3-Methylbutyl 4-[(2-chloro-4-nitrobenzoyl)amino]benzoate | C19H19ClN2O5

3-Methylbutyl 4-[(2-chloro-4-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC19H19ClN2O5
  • Average mass390.818 Da
  • Monoisotopic mass390.098236 Da
  • ChemSpider ID1001306

More details:

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

3-Methylbutyl 4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
Benzoic acid, 4-[(2-chloro-4-nitrobenzoyl)amino]-, 3-methylbutyl ester
301682-25-7 [RN]
3-methylbutyl 4-(2-chloro-4-nitrobenzamido)benzoate
3-methylbutyl 4-[(2-chloro-4-nitrophenyl)carbonylamino]benzoate
3-methylbutyl 4-{[(2-chloro-4-nitrophenyl)carbonyl]amino}benzoate

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

EU-0036724 [DBID]
ZINC00945262 [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: 478.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 243.0±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2064.85
    ACD/KOC (pH 5.5): 8210.95
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2064.09
    ACD/KOC (pH 7.4): 8207.92
    Polar Surface Area: 101 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 296.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.38E-009 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):  0.04372
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.4269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0453  (months      )
   Biowin4 (Primary Survey Model) :   3.4445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1173
 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):  3.17E-007 Pa (2.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45 
       Octanol/air (Koa) model:  1.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0950 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3146
      Log Koc:  3.498 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.368 (BCF = 2335)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.619E+010  hours   (6.745E+008 days)
    Half-Life from Model Lake : 1.766E+011  hours   (7.358E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.000143        25.4         1000       
   Water     4.99            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement