ChemSpider 2D Image | N-Benzyl-N-methylaniline | C14H15N

N-Benzyl-N-methylaniline

  • Molecular FormulaC14H15N
  • Average mass197.276 Da
  • Monoisotopic mass197.120453 Da
  • ChemSpider ID62405

More details:

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

614-30-2 [RN]
Benzenemethanamine, N-methyl-N-phenyl- [ACD/Index Name]
Benzylamine, N-methyl-N-phenyl-
N-Benzyl-N-methylanilin [German] [ACD/IUPAC Name]
N-Benzyl-N-methylaniline [ACD/IUPAC Name]
N-Benzyl-N-méthylaniline [French] [ACD/IUPAC Name]
n-methyl-n-benzylaniline
N-Methyl-N-phenylbenzylamine
[614-30-2] [RN]
1S9PP10CZS
More...

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

523828_ALDRICH [DBID]
552-82-9 614-30-2 [DBID]
NSC 97 [DBID]
NSC97 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Linear):

      1680.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 614302; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 128.8±15.0 °C
Index of Refraction: 1.608
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 591.00
ACD/KOC (pH 5.5): 3284.81
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.08
ACD/KOC (pH 7.4): 3529.79
Polar Surface Area: 3 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 188.1±3.0 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) =  3.58
    Log Kow (Exper. database match) =  4.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000923  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  11.25
       log Kow used: 4.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.130E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (exp database)
  Log Kaw used:  -3.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.8296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5524  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0673
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8436
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 7.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.3508 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3248
      Log Koc:  3.512 

 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 = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (expkow database)

 Volatilization from Water:
    Henry LC:  6.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      120.4  hours   (5.018 days)
    Half-Life from Model Lake :       1432  hours   (59.65 days)

 Removal In Wastewater Treatment:
    Total removal:              41.16  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.53  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0697          1.59         1000       
   Water     16              900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  6.32            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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