ChemSpider 2D Image | 4-Cyano-N,N-dimethylaniline | C9H10N2

4-Cyano-N,N-dimethylaniline

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID64128

More details:

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

4-Cyano-N,N-dimethylaniline
1197-19-9 [RN]
214-819-8 [EINECS]
4-(dimethylamino)benzenecarbonitrile
4-(Dimethylamino)benzonitril [German] [ACD/IUPAC Name]
4-(Dimethylamino)benzonitrile [ACD/IUPAC Name]
4-(Diméthylamino)benzonitrile [French] [ACD/IUPAC Name]
4-(N,N-dimethylamino)benzonitrile
4-cyano-nn-dimethylaniline
4-Dimethylaminobenzonitrile
More...

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

D139505_ALDRICH [DBID]
NSC 409122 [DBID]
NSC409122 [DBID]
ZINC00155390 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 145.4±9.6 °C
Index of Refraction: 1.551
Molar Refractivity: 44.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.92
ACD/KOC (pH 5.5): 386.87
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.93
ACD/KOC (pH 7.4): 386.92
Polar Surface Area: 27 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 139.4±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) =  2.27
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000257  (Modified Grain method)
    MP  (exp database):  74 deg C
    BP  (exp database):  318 deg C
    Subcooled liquid VP: 0.000747 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):  566
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1984.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7796
 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):  0.0996 Pa (0.000747 mm Hg)
  Log Koa (Koawin est  ): 6.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  9.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8306 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.72
      Log Koc:  1.660 

 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 = 0.994 (BCF = 9.863)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  8.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      856.2  hours   (35.67 days)
    Half-Life from Model Lake :       9442  hours   (393.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           3.78         1000       
   Water     27.4            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 858 hr

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