ChemSpider 2D Image | N-methyl-N-phenyl-aniline | C13H12N

N-methyl-N-phenyl-aniline

  • Molecular FormulaC13H12N
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID10700725

More details:

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

Density:
Boiling Point: 287.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 116.6±15.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.76
ACD/KOC (pH 5.5): 2718.43
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.77
ACD/KOC (pH 7.4): 2718.51
Polar Surface Area: 3 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.84
    Log Kow (Exper. database match) =  3.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00275  (Modified Grain method)
    MP  (exp database):  -7.5 deg C
    BP  (exp database):  293.5 deg C
    VP  (exp database):  3.11E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.79
       log Kow used: 3.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.267 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (exp database)
  Log Kaw used:  -3.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.8559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1647
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8363
 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):  0.415 Pa (0.00311 mm Hg)
  Log Koa (Koawin est  ): 6.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  2.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000261 
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.000177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2393
      Log Koc:  3.379 

 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 = 2.303 (BCF = 200.9)
       log Kow used: 3.90 (expkow database)

 Volatilization from Water:
    Henry LC:  2.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      38.25  hours   (1.594 days)
    Half-Life from Model Lake :      530.7  hours   (22.11 days)

 Removal In Wastewater Treatment:
    Total removal:              26.47  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.31  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.063           1.28         1000       
   Water     16              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  2.99            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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