ChemSpider 2D Image | Methyl 4-cyanobenzoate | C9H7NO2

Methyl 4-cyanobenzoate

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID63956

More details:

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

1129-35-7 [RN]
214-443-4 [EINECS]
4-Cyanobenzoate de méthyle [French] [ACD/IUPAC Name]
4-cyanobenzoic acid methyl ester
Benzoic acid, 4-cyano-, methyl ester [ACD/Index Name]
Benzoic acid, p-cyano-, methyl ester
Methyl 4-cyanobenzoate [ACD/IUPAC Name]
Methyl-4-cyanbenzoat [German] [ACD/IUPAC Name]
MFCD00001823 [MDL number]
[1129-35-7] [RN]
More...

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

230634_ALDRICH [DBID]
AC-907/25014377 [DBID]
CCRIS 4693 [DBID]
F8FMS7O8XG [DBID]
ZINC00155229 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      68 °C TCI C1119
      65-69 °C Alfa Aesar
      62 °C Jean-Claude Bradley Open Melting Point Dataset 12796, 14074
      67 °C Jean-Claude Bradley Open Melting Point Dataset 7603
      65-69 °C Alfa Aesar L08365
      65-67 °C Oakwood
      65-67 °C Parchem – fine & specialty chemicals 32900
      65-67 °C Sigma-Aldrich ALDRICH-230634
      62 °C MolMall 11835
      65-67 °C Oakwood 066752

    • Experimental Boiling Point:

      142-144 deg C / 12 mm (302.1237-304.825 °C / 760 mmHg) Alfa Aesar
      142-144 °C / 12 mm (302.1237-304.825 °C / 760 mmHg) Alfa Aesar L08365
      142-144 °C / 12 mm (302.1237-304.825 °C / 760 mmHg) Oakwood
      142-144 °C / 12 mmHg Parchem – fine & specialty chemicals 32900
      142-144 °C / 12 mmHg (302.1237-304.825 °C / 760 mmHg) Sigma-Aldrich ALDRICH-230634
      142-144 °C / 12 mm (302.1237-304.825 °C / 760 mmHg) Oakwood 066752
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L08365
      9-26-36/37-60 Alfa Aesar L08365
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L08365
      H302-H312-H332-H315-H319-H335 Alfa Aesar L08365
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L08365
      Warning Alfa Aesar L08365
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 274.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 131.2±9.4 °C
Index of Refraction: 1.535
Molar Refractivity: 42.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.17
ACD/KOC (pH 5.5): 243.80
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.17
ACD/KOC (pH 7.4): 243.80
Polar Surface Area: 50 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 136.2±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00521  (Modified Grain method)
    Subcooled liquid VP: 0.00965 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):  2458
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1221.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-007  atm-m3/mole
   Group Method:   1.51E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.495E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1520
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7790  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6814
   Biowin6 (MITI Non-Linear Model):   0.7414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.29 Pa (0.00965 mm Hg)
  Log Koa (Koawin est  ): 6.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  4.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.42E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  3.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2996 E-12 cm3/molecule-sec
      Half-Life =    35.701 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.99
      Log Koc:  1.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.180E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.800  days   
  Kb Half-Life at pH 7:      67.996  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.359 (BCF = 2.285)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4924  hours   (205.1 days)
    Half-Life from Model Lake : 5.382E+004  hours   (2242 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             857          1000       
   Water     32.9            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 545 hr

Click to predict properties on the Chemicalize site


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