ChemSpider 2D Image | p-Toluidine, .alpha.-inden-1-ylidene-N-methyl-N-nitroso- | C17H14N2O

p-Toluidine, α-inden-1-ylidene-N-methyl-N-nitroso-

  • Molecular FormulaC17H14N2O
  • Average mass262.306 Da
  • Monoisotopic mass262.110626 Da
  • ChemSpider ID4772399

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-1H-Inden-1-ylidenemethyl]-N-methyl-N-nitrosoaniline [ACD/IUPAC Name]
4-[(E)-1H-Indén-1-ylidèneméthyl]-N-méthyl-N-nitrosoaniline [French] [ACD/IUPAC Name]
4-[(E)-1H-Inden-1-ylidenmethyl]-N-methyl-N-nitrosoanilin [German] [ACD/IUPAC Name]
Benzenamine, 4- (1H-inden-1-ylidenemethyl)-N-methyl-N-nitroso-
Benzenamine, 4-[(E)-1H-inden-1-ylidenemethyl]-N-methyl-N-nitroso- [ACD/Index Name]
p-Toluidine, α-inden-1-ylidene-N-methyl-N-nitroso-
1-(4-N-METHYL-N-NITROSAMINO-BENZYLIDENE)INDENE
16699-07-3 [RN]
p-Toluidine, α-inden-1-ylidene-N-methyl-N-nitroso-
WLN: L56 BYJ B1UR DN1&NO

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±26.8 °C
Index of Refraction: 1.612
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 889.21
ACD/KOC (pH 5.5): 4492.58
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.21
ACD/KOC (pH 7.4): 4492.58
Polar Surface Area: 33 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 232.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  1.633
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71879 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.713E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -5.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0982
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1881
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2275
 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):  0.000669 Pa (5.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6617 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1399.679932 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.179 Min
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.315E+004
      Log Koc:  4.920 

 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 = 2.990 (BCF = 976.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.339E+004  hours   (1391 days)
    Half-Life from Model Lake : 3.644E+005  hours   (1.518E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000468        0.0193       1000       
   Water     10.4            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  19.9            1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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