ChemSpider 2D Image | 4-Nitrophenyl 4-carbamimidamidobenzoate | C14H12N4O4

4-Nitrophenyl 4-carbamimidamidobenzoate

  • Molecular FormulaC14H12N4O4
  • Average mass300.270 Da
  • Monoisotopic mass300.085846 Da
  • ChemSpider ID28527

More details:

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

21658-26-4 [RN]
4-Carbamimidamidobenzoate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 4-[(aminoiminomethyl)amino]benzoate
4-Nitrophenyl 4-carbamimidamidobenzoate [ACD/IUPAC Name]
4-Nitrophenyl-4-carbamimidamidobenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-[(aminoiminomethyl)amino]-, 4-nitrophenyl ester [ACD/Index Name]
19135-17-2 [RN]
4-nitrophenyl 4-carbamimidamidobenzoate, 2
4-Nitrophenyl 4'-guanidinobenzoate
4-Nitrophenyl 4-guanidinobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2819493 [DBID]
NSC163801 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.6±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 76.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): -0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.54
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.59
    Polar Surface Area: 134 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 64.1±7.0 dyne/cm
    Molar Volume: 208.4±7.0 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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  3311
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4958e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.5783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0304
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3703 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9821
      Log Koc:  3.992 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.961E-002  L/mol-sec
  Kb Half-Life at pH 8:     115.234  days   
  Kb Half-Life at pH 7:       3.155  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.369 (BCF = 2.339)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.385E+012  hours   (3.494E+011 days)
    Half-Life from Model Lake : 9.147E+013  hours   (3.811E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.88e-009       5.92         1000       
   Water     34.9            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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