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ChemSpider 2D Image | p-tert-butylbenzylcyanide | C12H15N

p-tert-butylbenzylcyanide

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID69240

More details:






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

(4-tert-Butylphenyl)acetonitrile
[4-(2-Methyl-2-propanyl)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)phenyl]acetonitrile [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)phényl]acétonitrile [French] [ACD/IUPAC Name]
2-(4-tert-butylphenyl)acetonitrile
221-944-1 [EINECS]
Acetonitrile, (p-tert-butylphenyl)-
Benzeneacetonitrile, 4-(1,1-dimethylethyl)- [ACD/Index Name]
NC1R DX1&1&1 [WLN]
p-tert-Butylbenzeneacetontrile
More...

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

CCRIS 4693 [DBID]
NSC 85354 [DBID]
NSC85354 [DBID]
ZINC01760302 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 270.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 120.4±5.1 °C
Index of Refraction: 1.505
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.09
ACD/KOC (pH 5.5): 2272.23
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.09
ACD/KOC (pH 7.4): 2272.23
Polar Surface Area: 24 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 182.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0028  (Modified Grain method)
    Subcooled liquid VP: 0.00524 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):  34.95
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -3.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7881
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3144
   Biowin6 (MITI Non-Linear Model):   0.1933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1259
 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):  0.699 Pa (0.00524 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-006 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000155 
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2217 E-12 cm3/molecule-sec
      Half-Life =     3.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1292
      Log Koc:  3.111 

 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 = 1.973 (BCF = 94.03)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      122.3  hours   (5.097 days)
    Half-Life from Model Lake :       1445  hours   (60.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.66  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.17  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            79.7         1000       
   Water     17.6            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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