ChemSpider 2D Image | (3,5-Ditert-butyl-4-hydroxyphenyl)acetonitrile | C16H23NO

(3,5-Ditert-butyl-4-hydroxyphenyl)acetonitrile

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID535032

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

(3,5-Ditert-butyl-4-hydroxyphenyl)acetonitrile
(3,5-Di-tert-butyl-4-hydroxyphenyl)acetonitrile
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acetonitrile [ACD/IUPAC Name]
[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]acétonitrile [French] [ACD/IUPAC Name]
2,6-Bis(1,1-dimethylethyl)-4-cyanomethylphenol
2-[3,5-di(tert-butyl)-4-hydroxyphenyl]acetonitrile
Benzeneacetonitrile, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- [ACD/Index Name]
(3,5-di-t-butyl-4-hydroxyphenyl)acetonitrile
[1611-07-0]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00156139 [DBID]
ZINC00157305 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 149.2±26.5 °C
Index of Refraction: 1.513
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1357.56
ACD/KOC (pH 5.5): 6081.74
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1357.49
ACD/KOC (pH 7.4): 6081.42
Polar Surface Area: 44 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 247.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  17.98
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.963E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6857
   Biowin2 (Non-Linear Model)     :   0.8363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2067  (months      )
   Biowin4 (Primary Survey Model) :   3.1613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4273
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6386 E-12 cm3/molecule-sec
      Half-Life =     1.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.556E+004
      Log Koc:  4.192 

 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 = 1.969 (BCF = 93.19)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.363E+005  hours   (2.235E+004 days)
    Half-Life from Model Lake : 5.851E+006  hours   (2.438E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00819         33.6         1000       
   Water     8.49            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.88            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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