ChemSpider 2D Image | Isobutyl 4-[(3-nitrobenzoyl)amino]benzoate | C18H18N2O5

Isobutyl 4-[(3-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID682617

More details:

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

2-methylpropyl 4-[(3-nitrobenzoyl)amino]benzoate
4-[(3-Nitrobenzoyl)amino]benzoate d'isobutyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3-nitrobenzoyl)amino]-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl 4-[(3-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Isobutyl-4-[(3-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-METHYLPROPYL 4-(3-NITROBENZAMIDO)BENZOATE
2-methylpropyl 4-{[(3-nitrophenyl)carbonyl]amino}benzoate
4-(3-Nitro-benzoylamino)-benzoic acid isobutyl ester
42421-56-7 [RN]
AB00075192-01
More...

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

AK-918/40197724 [DBID]
CBDivE_005358 [DBID]
ZINC00274503 [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: 430.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 213.9±24.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 93.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.02
    ACD/KOC (pH 5.5): 2118.06
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.01
    ACD/KOC (pH 7.4): 2118.00
    Polar Surface Area: 101 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 267.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.41E-008 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):  0.8051
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6528 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]:  6.938E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6638
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8365
 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):  1.88E-006 Pa (1.41E-008 mm Hg)
  Log Koa (Koawin est  ): 15.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7949 E-12 cm3/molecule-sec
      Half-Life =     1.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.030E-002  L/mol-sec
  Kb Half-Life at pH 8:     264.717  days   
  Kb Half-Life at pH 7:       7.248  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.494 (BCF = 311.8)
       log Kow used: 4.15 (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:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       4.71e-005       29.2         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement