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ChemSpider 2D Image | 4-(2,4-di-tert-pentylphenoxy)butyronitrile | C20H31NO

4-(2,4-di-tert-pentylphenoxy)butyronitrile

  • Molecular FormulaC20H31NO
  • Average mass301.466 Da
  • Monoisotopic mass301.240570 Da
  • ChemSpider ID106279

More details:

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

252-942-9 [EINECS]
36268-65-2 [RN]
4-(2,4-Bis(tert-pentyl)phenoxy)butyronitrile
4-(2,4-di-tert-pentylphenoxy)butyronitrile
4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butanenitrile
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butanenitrile [ACD/IUPAC Name]
4-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]butanenitrile [French] [ACD/IUPAC Name]
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]butannitril [German] [ACD/IUPAC Name]
4-[2,4-Bis(2-methylbutan-2-yl)phenoxy]butanenitrile
Butanenitrile, 4-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
More...

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

CCRIS 4693 [DBID]
ZINC02166507 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 407.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 171.3±21.2 °C
Index of Refraction: 1.487
Molar Refractivity: 92.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19350.67
ACD/KOC (pH 5.5): 40738.35
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19350.67
ACD/KOC (pH 7.4): 40738.35
Polar Surface Area: 33 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 322.7±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  0.008721
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-006  atm-m3/mole
   Group Method:   7.05E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.959E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -3.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.8979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9682  (months      )
   Biowin4 (Primary Survey Model) :   3.1178  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.2317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2881
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8682 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.3E+004
      Log Koc:  4.724 

 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 = 4.597 (BCF = 3.954e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        146  hours   (6.082 days)
    Half-Life from Model Lake :       1738  hours   (72.42 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0588          6.13         1000       
   Water     1.63            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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