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ChemSpider 2D Image | Phenyl 4-[(diaminomethylene)amino]benzoate | C14H13N3O2

Phenyl 4-[(diaminomethylene)amino]benzoate

  • Molecular FormulaC14H13N3O2
  • Average mass255.272 Da
  • Monoisotopic mass255.100784 Da
  • ChemSpider ID2283864

More details:

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

4-[(Diaminométhylène)amino]benzoate de phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(diaminomethylene)amino]-, phenyl ester [ACD/Index Name]
Phenyl 4-[(diaminomethylene)amino]benzoate [ACD/IUPAC Name]
Phenyl-4-[(diaminomethylen)amino]benzoat [German] [ACD/IUPAC Name]
35695-21-7 [RN]
4-Guanidino-benzoic acid phenyl ester
Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester
MFCD29918317
PHENYL 4-(DIAMINOMETHYLIDENEAMINO)BENZOATE
phenyl 4-guanidinobenzoate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.6±29.3 °C
    Index of Refraction: 1.618
    Molar Refractivity: 71.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.87
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.91
    Polar Surface Area: 91 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 203.0±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  1.026e+004
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3899e+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 :   3.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -11.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9283
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7973  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3704
   Biowin6 (MITI Non-Linear Model):   0.2114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3672
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 13.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  7.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1299 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8516
      Log Koc:  3.930 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.978  years  
  Kb Half-Life at pH 7:      29.785  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.509 (BCF = 3.231)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.047E+010  hours   (1.27E+009 days)
    Half-Life from Model Lake : 3.324E+011  hours   (1.385E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       6.91e-007       5.69         1000       
   Water     28.2            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 660 hr

    Click to predict properties on the Chemicalize site


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