ChemSpider 2D Image | N-Mesityl-1,1-bis(4-methylphenyl)methanimine | C24H25N

N-Mesityl-1,1-bis(4-methylphenyl)methanimine

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID1729040

More details:






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

Benzenamine, N-[bis(4-methylphenyl)methylene]-2,4,6-trimethyl- [ACD/Index Name]
N-[Bis(4-methylphenyl)methylene]-2,4,6-trimethylaniline
N-Mesityl-1,1-bis(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
N-Mesityl-1,1-bis(4-methylphenyl)methanimine [ACD/IUPAC Name]
N-Mésityl-1,1-bis(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
1,1-bis(4-methylphenyl)-N-(2,4,6-trimethylphenyl)methanimine
2,2-bis(4-methylphenyl)-1-(2,4,6-trimethylphenyl)-1-azaethene

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

ZINC03176950 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 459.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 224.4±29.6 °C
Index of Refraction: 1.558
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.60
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74062.59
ACD/KOC (pH 5.5): 105880.63
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 75511.84
ACD/KOC (pH 7.4): 107952.50
Polar Surface Area: 12 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 32.8±7.0 dyne/cm
Molar Volume: 333.7±7.0 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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-008  (Modified Grain method)
    Subcooled liquid VP: 9.73E-007 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):  0.000673
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.222E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8650
   Biowin2 (Non-Linear Model)     :   0.7763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1012  (months      )
   Biowin4 (Primary Survey Model) :   3.0326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9771
 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):  0.00013 Pa (9.73E-007 mm Hg)
  Log Koa (Koawin est  ): 11.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.455 
       Mackay model           :  0.649 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9489 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.327E+006
      Log Koc:  6.970 

 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 = 3.011 (BCF = 1027)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      83.35  hours   (3.473 days)
    Half-Life from Model Lake :       1061  hours   (44.21 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0423          5.04         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.82e+003 hr




                    

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