ChemSpider 2D Image | Pentyl 2-[(4-nitrobenzoyl)amino]benzoate | C19H20N2O5

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

  • Molecular FormulaC19H20N2O5
  • Average mass356.372 Da
  • Monoisotopic mass356.137207 Da
  • ChemSpider ID1362803

More details:

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

2-[(4-Nitrobenzoyl)amino]benzoate de pentyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(4-nitrobenzoyl)amino]-, pentyl ester [ACD/Index Name]
Pentyl 2-[(4-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Pentyl-2-[(4-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-(4-Nitro-benzoylamino)-benzoic acid pentyl ester
307330-68-3 [RN]
AC1LVXLN
AGN-PC-0K8IPA
AKOS000734921
MolPort-001-014-549
More...

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

AG-205/12761016 [DBID]
BAS 00225264 [DBID]
ZINC02027599 [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: 457.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±24.6 °C
    Index of Refraction: 1.604
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.35
    ACD/BCF (pH 5.5): 6811.55
    ACD/KOC (pH 5.5): 19294.28
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6811.08
    ACD/KOC (pH 7.4): 19292.94
    Polar Surface Area: 101 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 284.1±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  0.1004
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7656
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6264  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9286  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1985
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8308
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  8.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1495 E-12 cm3/molecule-sec
      Half-Life =     1.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2318
      Log Koc:  3.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.233 (BCF = 1709)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+010  hours   (4.772E+008 days)
    Half-Life from Model Lake : 1.249E+011  hours   (5.206E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000158        25.3         1000       
   Water     7.58            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement