ChemSpider 2D Image | N-[(E)-2-Naphthylmethylene]-3-nitroaniline | C17H12N2O2

N-[(E)-2-Naphthylmethylene]-3-nitroaniline

  • Molecular FormulaC17H12N2O2
  • Average mass276.289 Da
  • Monoisotopic mass276.089874 Da
  • ChemSpider ID604052

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(2-Naphthyl)-N-(3-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(2-Naphthyl)-N-(3-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-1-(2-Naphtyl)-N-(3-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-2-naphthalenylmethylene]-3-nitro- [ACD/Index Name]
N-[(E)-2-Naphthylmethylene]-3-nitroaniline
(1E)-1-(NAPHTHALEN-2-YL)-N-(3-NITROPHENYL)METHANIMINE
(1E)-1-NAPHTHALEN-2-YL-N-(3-NITROPHENYL)METHANIMINE
(1E)-2-(2-naphthyl)-1-(3-nitrophenyl)-1-azaethene
(2-naphthylmethylene)(3-nitrophenyl)amine
(E)-N-(naphthalen-2-ylmethylene)-3-nitroaniline
More...

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

AG-690/11241065 [DBID]
ZINC00065085 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 243.6±24.0 °C
    Index of Refraction: 1.628
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1148.92
    ACD/KOC (pH 5.5): 5396.21
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1149.54
    ACD/KOC (pH 7.4): 5399.10
    Polar Surface Area: 58 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 230.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-015  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  328.6
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6155
   Biowin2 (Non-Linear Model)     :   0.2831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0415
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6183
 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):  5.88E-011 Pa (4.41E-013 mm Hg)
  Log Koa (Koawin est  ): 17.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+004 
       Octanol/air (Koa) model:  5.58E+004 
   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 =  53.6426 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.393 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    :  1.909E+005
      Log Koc:  5.281 

 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 = 0.836 (BCF = 6.854)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.285E+013  hours   (3.869E+012 days)
    Half-Life from Model Lake : 1.013E+015  hours   (4.221E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000348        4.79         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement