ChemSpider 2D Image | 3,5-Dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylene]aniline | C18H18N2

3,5-Dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylene]aniline

  • Molecular FormulaC18H18N2
  • Average mass262.349 Da
  • Monoisotopic mass262.147003 Da
  • ChemSpider ID12549074

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3,5-Dimethylphenyl)-1-(2-methyl-1H-indol-3-yl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,5-Dimethylphenyl)-1-(2-methyl-1H-indol-3-yl)methanimine [ACD/IUPAC Name]
(E)-N-(3,5-Diméthylphényl)-1-(2-méthyl-1H-indol-3-yl)méthanimine [French] [ACD/IUPAC Name]
3,5-Dimethyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylene]aniline
Benzenamine, 3,5-dimethyl-N-[(1E)-(2-methyl-1H-indol-3-yl)methylene]- [ACD/Index Name]
(3,5-Dimethyl-phenyl)-(2-methyl-1H-indol-3-ylmethylene)-amine
(3,5-dimethylphenyl)[(1E)-(2-methyl-1H-indol-3-yl)methylene]amine
(3,5-dimethylphenyl)[(2-methyl-1H-indol-3-yl)methylene]amine
(E)-3,5-dimethyl-N-((2-methyl-1H-indol-3-yl)methylene)aniline
3,5-dimethyl-N-[(1E)-(2-methyl-1H-indol-3-yl)methylene]aniline
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 486.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 248.2±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3908.80
    ACD/KOC (pH 5.5): 12884.14
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3994.87
    ACD/KOC (pH 7.4): 13167.84
    Polar Surface Area: 28 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 37.3±7.0 dyne/cm
    Molar Volume: 243.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  1.306
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.150E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -6.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7867
   Biowin2 (Non-Linear Model)     :   0.7339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1038
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9142
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.0225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.643 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7133 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.552E+005
      Log Koc:  5.744 

 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 = 3.077 (BCF = 1194)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.37E+004  hours   (1821 days)
    Half-Life from Model Lake : 4.769E+005  hours   (1.987E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0336          1.22         1000       
   Water     11.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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