ChemSpider 2D Image | Butyl 4-[(2-nitrobenzoyl)amino]benzoate | C18H18N2O5

Butyl 4-[(2-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID1618835

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

4-[(2-Nitrobenzoyl)amino]benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-nitrobenzoyl)amino]-, butyl ester [ACD/Index Name]
Butyl 4-[(2-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Butyl-4-[(2-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(2-Nitro-benzoylamino)-benzoic acid butyl ester
414885-71-5 [RN]
AC1M28DY
AGN-PC-0KCXGU
AK-968/09869027
AKOS002943651
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02741630 [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: 442.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 221.1±24.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.44
    ACD/KOC (pH 5.5): 1996.88
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.43
    ACD/KOC (pH 7.4): 1996.81
    Polar Surface Area: 101 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 267.6±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-011  (Modified Grain method)
    Subcooled liquid VP: 9.39E-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):  0.6967
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.856E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7723
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8568
 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):  1.25E-006 Pa (9.39E-009 mm Hg)
  Log Koa (Koawin est  ): 15.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4 
       Octanol/air (Koa) model:  1.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7364 E-12 cm3/molecule-sec
      Half-Life =     1.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.099 

 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 = 2.550 (BCF = 355.2)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+010  hours   (6.209E+008 days)
    Half-Life from Model Lake : 1.626E+011  hours   (6.773E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       7.15e-005       29.4         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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