ChemSpider 2D Image | Ethylbenzyltoluidine | C16H19N

Ethylbenzyltoluidine

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID60426

More details:

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

119-94-8 [RN]
204-359-6 [EINECS]
3-(N-Benzyl-N-ethylamino)toluene
Benzenemethanamine, N-ethyl-N- (3-methylphenyl)-
Benzenemethanamine, N-ethyl-N-(3-methylphenyl)- [ACD/Index Name]
Ethylbenzyltoluidine
MFCD00025950 [MDL number]
m-Toluidine, N-benzyl-N-ethyl-
N-Benzyl-N-ethyl-3-methylanilin [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-3-methylaniline [ACD/IUPAC Name]
More...

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

102539_ALDRICH [DBID]
NSC 8089 [DBID]
NSC8089 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 356.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 144.8±15.0 °C
Index of Refraction: 1.590
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1500.54
ACD/KOC (pH 5.5): 5545.05
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2646.55
ACD/KOC (pH 7.4): 9780.01
Polar Surface Area: 3 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 220.9±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000117  (Modified Grain method)
    Subcooled liquid VP: 0.000451 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):  3.678
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -3.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6178
   Biowin2 (Non-Linear Model)     :   0.4906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0665
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3121
 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):  0.0601 Pa (0.000451 mm Hg)
  Log Koa (Koawin est  ): 8.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-005 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0018 
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.6757 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.016E+004
      Log Koc:  4.007 

 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 = 2.855 (BCF = 716)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      88.55  hours   (3.69 days)
    Half-Life from Model Lake :       1092  hours   (45.49 days)

 Removal In Wastewater Treatment:
    Total removal:              62.28  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.52  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0487          1.18         1000       
   Water     14.1            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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