ChemSpider 2D Image | 3,4-Dimethyl-N-[(E)-pyridin-3-ylmethylene]aniline | C14H14N2

3,4-Dimethyl-N-[(E)-pyridin-3-ylmethylene]aniline

  • Molecular FormulaC14H14N2
  • Average mass210.274 Da
  • Monoisotopic mass210.115692 Da
  • ChemSpider ID697065

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3,4-Dimethylphenyl)-1-(3-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3,4-Dimethylphenyl)-1-(3-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-(3,4-Diméthylphényl)-1-(3-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
3,4-Dimethyl-N-[(E)-pyridin-3-ylmethylene]aniline
Benzenamine, 3,4-dimethyl-N-[(1E)-3-pyridinylmethylene]- [ACD/Index Name]
(1E)-1-(3,4-dimethylphenyl)-2-(3-pyridyl)-1-azaethene
(3,4-dimethylphenyl)(3-pyridinylmethylene)amine
(3,4-dimethylphenyl)[(1E)-pyridin-3-ylmethylene]amine
(3,4-Dimethyl-phenyl)-pyridin-3-ylmethylene-amine
(E)-3,4-dimethyl-N-(pyridin-3-ylmethylene)aniline
More...

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

BAS 00632436 [DBID]
ZINC00301519 [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: 381.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 184.4±26.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 67.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.43
    ACD/KOC (pH 5.5): 1042.91
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.55
    ACD/KOC (pH 7.4): 1061.91
    Polar Surface Area: 25 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 35.6±7.0 dyne/cm
    Molar Volume: 208.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000106  (Modified Grain method)
    Subcooled liquid VP: 0.000469 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):  1715
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1231.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.710E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6022
   Biowin2 (Non-Linear Model)     :   0.3867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0987
 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):  0.0625 Pa (0.000469 mm Hg)
  Log Koa (Koawin est  ): 8.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-005 
       Octanol/air (Koa) model:  4.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.00393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9349 E-12 cm3/molecule-sec
      Half-Life =     1.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.113E+004
      Log Koc:  4.046 

 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 = 1.693 (BCF = 49.29)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5409  hours   (225.4 days)
    Half-Life from Model Lake : 5.913E+004  hours   (2464 days)

 Removal In Wastewater Treatment:
    Total removal:               6.75  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.492           25.8         1000       
   Water     16.3            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.475           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement