ChemSpider 2D Image | [4-(1,1-Dicyano-3,3-dimethyl-1-buten-2-yl)-2,6-bis(2-methyl-2-propanyl)phenyl]oxidanyl | C22H29N2O

[4-(1,1-Dicyano-3,3-dimethyl-1-buten-2-yl)-2,6-bis(2-methyl-2-propanyl)phenyl]oxidanyl

  • Molecular FormulaC22H29N2O
  • Average mass337.478 Da
  • Monoisotopic mass337.227997 Da
  • ChemSpider ID9068361

More details:

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

[4-(1,1-Dicyan-3,3-dimethyl-1-buten-2-yl)-2,6-bis(2-methyl-2-propanyl)phenyl]oxidanyl [German] [ACD/IUPAC Name]
[4-(1,1-Dicyano-3,3-dimethyl-1-buten-2-yl)-2,6-bis(2-methyl-2-propanyl)phenyl]oxidanyl [ACD/IUPAC Name]
[4-(1,1-Dicyano-3,3-diméthyl-1-butén-2-yl)-2,6-bis(2-méthyl-2-propanyl)phényl]oxydanyl [French] [ACD/IUPAC Name]
Phenoxy, 4-[1-(dicyanomethylene)-2,2-dimethylpropyl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-010  (Modified Grain method)
    Subcooled liquid VP: 3.74E-008 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):  0.04098
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3287 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -8.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7064  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8083  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1356
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9929
 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):  4.99E-006 Pa (3.74E-008 mm Hg)
  Log Koa (Koawin est  ): 15.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5870 E-12 cm3/molecule-sec
      Half-Life =     1.010 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.678E+005
      Log Koc:  5.825 

 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 = 3.866 (BCF = 7353)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.087E+007  hours   (1.286E+006 days)
    Half-Life from Model Lake : 3.367E+008  hours   (1.403E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.00102         24.1         1000       
   Water     0.805           4.32e+003    1000       
   Soil      55.3            8.64e+003    1000       
   Sediment  43.9            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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