ChemSpider 2D Image | 4-Cyanobenzamide | C8H6N2O

4-Cyanobenzamide

  • Molecular FormulaC8H6N2O
  • Average mass146.146 Da
  • Monoisotopic mass146.048019 Da
  • ChemSpider ID68899

More details:

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

3034-34-2 [RN]
3-Cyano-benzamide
4-Cyanbenzamid [German] [ACD/IUPAC Name]
4-Cyanobenzamide [ACD/IUPAC Name]
4-Cyanobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-cyano- [ACD/Index Name]
MFCD00017133 [MDL number]
p-cyanobenzamide
221-223-1 [EINECS]
4-09-00-03327 [Beilstein]
More...

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

3P9UG7V78S [DBID]
BRN 2043265 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      225-228 °C Alfa Aesar
      224 °C Jean-Claude Bradley Open Melting Point Dataset 13897
      227 °C Jean-Claude Bradley Open Melting Point Dataset 5021
      225-228 °C Alfa Aesar B25600
      227 °C Indofine [CS-235]
      224 °C Oakwood 229100
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B25600
      26-36/37 Alfa Aesar B25600
      H302-H315-H319-H335 Alfa Aesar B25600
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25600
      Warning Alfa Aesar B25600
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25600

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

Density: 1.2±0.1 g/cm3
Boiling Point: 350.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 165.6±23.2 °C
Index of Refraction: 1.592
Molar Refractivity: 39.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 40.05
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.22
ACD/KOC (pH 7.4): 40.05
Polar Surface Area: 67 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 117.3±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) =  0.29
    Log Kow (Exper. database match) =  0.48
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  1.667e+004
       log Kow used: 0.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6857.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (exp database)
  Log Kaw used:  -9.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1951
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5085
   Biowin6 (MITI Non-Linear Model):   0.4767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 9.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.000847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.0635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2327 E-12 cm3/molecule-sec
      Half-Life =     4.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.58
      Log Koc:  1.485 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.307E+007  hours   (1.378E+006 days)
    Half-Life from Model Lake : 3.608E+008  hours   (1.503E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000294        115          1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

Click to predict properties on the Chemicalize site


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