ChemSpider 2D Image | [3,5-Bis(2-methyl-2-propanyl)phenyl][methyl(phenyl)amino]acetonitrile | C23H30N2

[3,5-Bis(2-methyl-2-propanyl)phenyl][methyl(phenyl)amino]acetonitrile

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID3600694

More details:






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

[3,5-Bis(2-methyl-2-propanyl)phenyl][methyl(phenyl)amino]acetonitril [German] [ACD/IUPAC Name]
[3,5-Bis(2-methyl-2-propanyl)phenyl][methyl(phenyl)amino]acetonitrile [ACD/IUPAC Name]
[3,5-Bis(2-méthyl-2-propanyl)phényl][méthyl(phényl)amino]acétonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, 3,5-bis(1,1-dimethylethyl)-α-(methylphenylamino)- [ACD/Index Name]
2-[3,5-bis(tert-butyl)phenyl]-2-(methylphenylamino)ethanenitrile

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

Density: 1.0±0.1 g/cm3
Boiling Point: 413.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 160.0±18.0 °C
Index of Refraction: 1.554
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 43571.03
ACD/KOC (pH 5.5): 72830.66
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43573.23
ACD/KOC (pH 7.4): 72834.34
Polar Surface Area: 27 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 332.1±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  0.00592
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.695E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4503
   Biowin2 (Non-Linear Model)     :   0.2754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7099  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1021
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9764
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 12.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  2.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.7045 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.022E+005
      Log Koc:  5.010 

 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 = 4.573 (BCF = 3.738e+004)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.607E+004  hours   (2336 days)
    Half-Life from Model Lake : 6.118E+005  hours   (2.549E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.00524         1.47         1000       
   Water     0.845           4.32e+003    1000       
   Soil      43.4            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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