ChemSpider 2D Image | N,N-Diethyl-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}aniline | C18H21N3O2

N,N-Diethyl-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}aniline

  • Molecular FormulaC18H21N3O2
  • Average mass311.378 Da
  • Monoisotopic mass311.163391 Da
  • ChemSpider ID677055

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenamine, N-[(1E)-[4-(diethylamino)phenyl]methylene]-2-methyl-3-nitro- [ACD/Index Name]
N,N-Diethyl-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{(E)-[(2-methyl-3-nitrophenyl)imino]methyl}aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-{(E)-[(2-méthyl-3-nitrophényl)imino]méthyl}aniline [French] [ACD/IUPAC Name]
N-{(E)-[4-(diethylamino)phenyl]methylidene}-2-methyl-3-nitroaniline
(4-Diethylamino-benzylidene)-(2-methyl-3-nitro-phenyl)-amine
(E)-N-(4-(diethylamino)benzylidene)-2-methyl-3-nitroaniline
[4-(diethylamino)benzylidene](2-methyl-3-nitrophenyl)amine
{(1E)-[4-(diethylamino)phenyl]methylene}(2-methyl-3-nitrophenyl)amine
{4-[(1E)-2-(2-methyl-3-nitrophenyl)-2-azavinyl]phenyl}diethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11450314 [DBID]
BIM-0019605.P001 [DBID]
CBMicro_019524 [DBID]
ZINC00261166 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 467.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.2±27.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.46
    ACD/BCF (pH 5.5): 1363.64
    ACD/KOC (pH 5.5): 5700.97
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1725.50
    ACD/KOC (pH 7.4): 7213.76
    Polar Surface Area: 61 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 283.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 4.95E-013 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):  72.35
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.658E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -15.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4482
   Biowin2 (Non-Linear Model)     :   0.0442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.0405  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1224
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7903
 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):  6.6E-011 Pa (4.95E-013 mm Hg)
  Log Koa (Koawin est  ): 18.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+004 
       Octanol/air (Koa) model:  6.12E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.3367 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.019E+005
      Log Koc:  5.480 

 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 = 1.245 (BCF = 17.57)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.117E+014  hours   (1.299E+013 days)
    Half-Life from Model Lake :   3.4E+015  hours   (1.417E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.76e-005       1.3          1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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