ChemSpider 2D Image | 2-[[3-[(2,6-dimethylphenyl)-$l^{2}-azanyl]-1-methyl-butyl]-$l^{2}-azanyl]-1,3-dimethyl-benzene | C21H25N2

2-[[3-[(2,6-dimethylphenyl)-λ2-azanyl]-1-methyl-butyl]-λ2-azanyl]-1,3-dimethyl-benzene

  • Molecular FormulaC21H25N2
  • Average mass305.437 Da
  • Monoisotopic mass305.201782 Da
  • ChemSpider ID9782346

More details:

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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-007  (Modified Grain method)
    Subcooled liquid VP: 6.48E-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):  0.03503
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.059E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3509
   Biowin2 (Non-Linear Model)     :   0.0519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9437  (months      )
   Biowin4 (Primary Survey Model) :   2.9089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3629
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2441
 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):  0.000864 Pa (6.48E-006 mm Hg)
  Log Koa (Koawin est  ): 13.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8814 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.416E+005
      Log Koc:  5.383 

 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 = 4.244 (BCF = 1.754e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.465E+005  hours   (3.944E+004 days)
    Half-Life from Model Lake : 1.033E+007  hours   (4.302E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0025          1.47         1000       
   Water     1.74            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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