ChemSpider 2D Image | ETHYLBENZYLANILINE | C15H17N

ETHYLBENZYLANILINE

  • Molecular FormulaC15H17N
  • Average mass211.302 Da
  • Monoisotopic mass211.136093 Da
  • ChemSpider ID6831

More details:

Featured data source
The Merck Index Online

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

202-169-8 [EINECS]
92-59-1 [RN]
Benzenemethanamine, N-ethyl-N-phenyl- [ACD/Index Name]
ETHYLBENZYLANILINE
MFCD00009037 [MDL number]
N-Benzyl-N-ethylanilin [German] [ACD/IUPAC Name]
N-Benzyl-N-ethylaniline [ACD/IUPAC Name]
N-Benzyl-N-éthylaniline [French] [ACD/IUPAC Name]
N-ETHYL-N-PHENYLBENZYLAMINE
[92-59-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9E1613V4RO [DBID]
03110_FLUKA [DBID]
102547_ALDRICH [DBID]
AI3-10039 [DBID]
CCRIS 4649 [DBID]
HSDB 6120 [DBID]
NCGC00090897-01 [DBID]
NSC 1805 [DBID]
NSC1805 [DBID]
NSC406962 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 320.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 135.0±15.0 °C
Index of Refraction: 1.597
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 786.94
ACD/KOC (pH 5.5): 3633.89
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1211.84
ACD/KOC (pH 7.4): 5595.99
Polar Surface Area: 3 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 204.6±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  288 deg C
    Subcooled liquid VP: 0.00368 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):  12.8
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.495E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -3.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6979
   Biowin2 (Non-Linear Model)     :   0.7995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8176
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 7.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  7.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.000615 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9395 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6276
      Log Koc:  3.798 

 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 = 2.434 (BCF = 271.3)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      94.19  hours   (3.925 days)
    Half-Life from Model Lake :       1149  hours   (47.89 days)

 Removal In Wastewater Treatment:
    Total removal:              33.64  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    32.95  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0689          1.52         1000       
   Water     16.3            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  4.54            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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