ChemSpider 2D Image | Methyl 4-{[4-(cyanomethyl)phenyl]carbamoyl}benzoate | C17H14N2O3

Methyl 4-{[4-(cyanomethyl)phenyl]carbamoyl}benzoate

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID587486

More details:

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

4-{[4-(Cyanométhyl)phényl]carbamoyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-(cyanomethyl)phenyl]amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 4-{[4-(cyanomethyl)phenyl]carbamoyl}benzoate [ACD/IUPAC Name]
Methyl-4-{[4-(cyanmethyl)phenyl]carbamoyl}benzoat [German] [ACD/IUPAC Name]
524051-92-1 [RN]
methyl 4-((4-(cyanomethyl)phenyl)carbamoyl)benzoate
methyl 4-({[4-(cyanomethyl)phenyl]amino}carbonyl)benzoate
methyl 4-{N-[4-(cyanomethyl)phenyl]carbamoyl}benzoate
MFCD03409161
N-(4-Cyanomethyl-phenyl)-terephthalamic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2877/0121261 [DBID]
EU-0020003 [DBID]
ZINC00037205 [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: 420.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.3±25.9 °C
Index of Refraction: 1.624
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.10
ACD/KOC (pH 5.5): 426.13
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.10
ACD/KOC (pH 7.4): 426.12
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 232.4±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  114.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2988
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3890
   Biowin6 (MITI Non-Linear Model):   0.1753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4103
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1367 E-12 cm3/molecule-sec
      Half-Life =     1.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.1
      Log Koc:  2.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.903E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.636  days   
  Kb Half-Life at pH 7:     276.365  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.920 (BCF = 8.325)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.79E+011  hours   (1.163E+010 days)
    Half-Life from Model Lake : 3.044E+012  hours   (1.268E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.34e-006       31.6         1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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