ChemSpider 2D Image | 3-(4-Ethylphenyl)-2,2-dimethylpropanenitrile | C13H17N

3-(4-Ethylphenyl)-2,2-dimethylpropanenitrile

  • Molecular FormulaC13H17N
  • Average mass187.281 Da
  • Monoisotopic mass187.136093 Da
  • ChemSpider ID144100

More details:






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

3-(4-Ethylphenyl)-2,2-dimethylpropanenitrile [ACD/IUPAC Name]
3-(4-Éthylphényl)-2,2-diméthylpropanenitrile [French] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-2,2-dimethylpropannitril [German] [ACD/IUPAC Name]
Benzenepropanenitrile, 4-ethyl-α,α-dimethyl- [ACD/Index Name]
134123-93-6 [RN]
155683-53-7 [RN]
Benzenepropanenitrile, 4-ethyl-α,α-dimethyl-
Benzenepropanenitrile,4-ethyl-.??.,.??.-dimethyl-
Benzenepropanenitrile,4-ethyl-α,α-dimethyl-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 311.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 148.2±5.7 °C
Index of Refraction: 1.509
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 813.28
ACD/KOC (pH 5.5): 4214.53
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.28
ACD/KOC (pH 7.4): 4214.53
Polar Surface Area: 24 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 198.0±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000996  (Modified Grain method)
    Subcooled liquid VP: 0.00233 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):  11.37
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -3.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8908
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2218  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3622
 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):  0.311 Pa (0.00233 mm Hg)
  Log Koa (Koawin est  ): 7.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-006 
       Octanol/air (Koa) model:  6.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000349 
       Mackay model           :  0.000772 
       Octanol/air (Koa) model:  0.000519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4875 E-12 cm3/molecule-sec
      Half-Life =     1.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00056 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2483
      Log Koc:  3.395 

 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 = 2.351 (BCF = 224.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.22  hours   (4.009 days)
    Half-Life from Model Lake :       1164  hours   (48.52 days)

 Removal In Wastewater Treatment:
    Total removal:              28.56  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.91  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.944           30.2         1000       
   Water     16.6            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  3.56            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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