ChemSpider 2D Image | (2E,4E)-N,N'-Dimesityl-2,4-pentanediimine | C23H30N2

(2E,4E)-N,N'-Dimesityl-2,4-pentanediimine

  • Molecular FormulaC23H30N2
  • Average mass334.498 Da
  • Monoisotopic mass334.240906 Da
  • ChemSpider ID1038064

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-N,N'-Dimesityl-2,4-pentandiimin [German] [ACD/IUPAC Name]
(2E,4E)-N,N'-Dimesityl-2,4-pentanediimine [ACD/IUPAC Name]
(2E,4E)-N,N'-Dimésityl-2,4-pentanediimine [French] [ACD/IUPAC Name]
Benzenamine, N,N'-[(1E,3E)-1,3-dimethyl-1,3-propanediylidene]bis[2,4,6-trimethyl- [ACD/Index Name]
215715-62-1 [RN]
N-mesityl-N-[3-(mesitylimino)-1-methylbutylidene]amine

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

AP-372/40948511 [DBID]
ZINC01017876 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 473.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 233.1±29.6 °C
    Index of Refraction: 1.533
    Molar Refractivity: 108.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.27
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 9095.46
    ACD/KOC (pH 5.5): 18984.18
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19650.93
    ACD/KOC (pH 7.4): 41015.72
    Polar Surface Area: 25 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 29.6±7.0 dyne/cm
    Molar Volume: 348.2±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.0002653
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -2.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9163
   Biowin2 (Non-Linear Model)     :   0.8483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0108  (months      )
   Biowin4 (Primary Survey Model) :   2.9539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0489
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9094
 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):  0.000264 Pa (1.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.0292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.291 
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.7 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6750 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.718E+006
      Log Koc:  6.827 

 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 = 2.430 (BCF = 269.3)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000113 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.34  hours
    Half-Life from Model Lake :      277.1  hours   (11.55 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       0.0302          3.26         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.3            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.74e+003 hr

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