ChemSpider 2D Image | trans-2,6-Diisopropyl-N-(2-pyridylmethylene)aniline | C18H22N2

trans-2,6-Diisopropyl-N-(2-pyridylmethylene)aniline

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID1077658

  • Double-bond stereo - Double-bond stereo

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

(E)-N-(2,6-Diisopropylphenyl)-1-(2-pyridinyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(2,6-Diisopropylphenyl)-1-(2-pyridinyl)methanimine [ACD/IUPAC Name]
(E)-N-(2,6-Diisopropylphényl)-1-(2-pyridinyl)méthanimine [French] [ACD/IUPAC Name]
908294-68-8 [RN]
Benzenamine, 2,6-bis(1-methylethyl)-N-[(1E)-2-pyridinylmethylene]- [ACD/Index Name]
trans-2,6-Diisopropyl-N-(2-pyridylmethylene)aniline
(E)-2,6-Diisopropyl-N-(pyridin-2-ylmethylene)aniline
(E)-N-(2,6-diisopropylphenyl)-1-pyridin-2-ylmethanimine
(E)-N-[2,6-bis(propan-2-yl)phenyl]-1-(pyridin-2-yl)methanimine
[908294-68-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01105015 [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: 416.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 205.9±27.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 85.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1151.40
    ACD/KOC (pH 5.5): 5402.90
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1153.21
    ACD/KOC (pH 7.4): 5411.42
    Polar Surface Area: 25 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 32.8±7.0 dyne/cm
    Molar Volume: 271.3±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-006  (Modified Grain method)
    Subcooled liquid VP: 7.59E-005 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):  23.79
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -4.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5755
   Biowin2 (Non-Linear Model)     :   0.2213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2466  (months      )
   Biowin4 (Primary Survey Model) :   3.3076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3612
 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):  0.0101 Pa (7.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.0758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4062 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.024 

 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 = 3.092 (BCF = 1236)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1964  hours   (81.83 days)
    Half-Life from Model Lake : 2.156E+004  hours   (898.4 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.22            13.2         1000       
   Water     9.15            1.44e+003    1000       
   Soil      67.2            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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