ChemSpider 2D Image | Methyl 3-amino-5-cyanobenzoate | C9H8N2O2

Methyl 3-amino-5-cyanobenzoate

  • Molecular FormulaC9H8N2O2
  • Average mass176.172 Da
  • Monoisotopic mass176.058578 Da
  • ChemSpider ID10698405

More details:

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

199536-01-1 [RN]
3-Amino-5-cyanobenzoate de méthyle [French] [ACD/IUPAC Name]
3-Amino-5-cyano-benzoic acid methyl ester
Benzoic acid, 3-amino-5-cyano-, methyl ester [ACD/Index Name]
Methyl 3-amino-5-cyanobenzoate [ACD/IUPAC Name]
Methyl-3-amino-5-cyanbenzoat [German] [ACD/IUPAC Name]
13755-38-9 [RN]
2-Pyrimidinamine,5-ethynyl-
3-amino-5-cyanobenzoic acid methyl ester
3-AMINO-5-CYANO-BENZOICACIDMETHYLESTER
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 371.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.5±23.7 °C
Index of Refraction: 1.574
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.35
ACD/KOC (pH 5.5): 130.65
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.35
ACD/KOC (pH 7.4): 130.67
Polar Surface Area: 76 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 139.6±5.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000544 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):  1974
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1965.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   6.14E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9111
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4708
   Biowin6 (MITI Non-Linear Model):   0.3259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3643
 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):  0.0725 Pa (0.000544 mm Hg)
  Log Koa (Koawin est  ): 9.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.0921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3342 E-12 cm3/molecule-sec
      Half-Life =     3.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.45
      Log Koc:  1.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.013E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.011  days   
  Kb Half-Life at pH 7:     100.111  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.381 (BCF = 2.404)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.266E+007  hours   (5.274E+005 days)
    Half-Life from Model Lake : 1.381E+008  hours   (5.753E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  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       0.000727        77           1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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