ChemSpider 2D Image | Benzyl-p-tolyl-amine | C14H15N

Benzyl-p-tolyl-amine

  • Molecular FormulaC14H15N
  • Average mass197.276 Da
  • Monoisotopic mass197.120453 Da
  • ChemSpider ID71722

More details:

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

226-455-7 [EINECS]
5405-15-2 [RN]
Benzenemethanamine, N-(4-methylphenyl)- [ACD/Index Name]
Benzyl-p-tolyl-amine
N-Benzyl-4-methylanilin [German] [ACD/IUPAC Name]
N-Benzyl-4-methylaniline [ACD/IUPAC Name]
N-Benzyl-4-méthylaniline [French] [ACD/IUPAC Name]
n-benzyl-4-toluidine
(4-methylphenyl)(phenyl)methylamine
005405-15-2 [RN]
More...

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

X1UCI3S8J8 [DBID]
NSC 8084 [DBID]
NSC8084 [DBID]
ZINC01586389 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1778 (estimated with error: 83) NIST Spectra mainlib_187511

    • Retention Index (Linear):

      1777 (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: 5405152; 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: 1.1±0.1 g/cm3
Boiling Point: 319.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 152.8±14.7 °C
Index of Refraction: 1.619
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 438.96
ACD/KOC (pH 5.5): 2656.25
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.91
ACD/KOC (pH 7.4): 2849.57
Polar Surface Area: 12 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 185.9±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000708  (Modified Grain method)
    MP  (exp database):  19.5 deg C
    BP  (exp database):  319 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.71
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.628E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -4.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6026
   Biowin2 (Non-Linear Model)     :   0.6630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0273
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4615
 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):  0.0944 Pa (0.000708 mm Hg)
  Log Koa (Koawin est  ): 8.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  6.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.00489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.9598 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4235
      Log Koc:  3.627 

 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 = 2.055 (BCF = 113.6)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2212  hours   (92.17 days)
    Half-Life from Model Lake : 2.425E+004  hours   (1010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.00  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           3.89         1000       
   Water     17.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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