ChemSpider 2D Image | MFCD01211863 | C15H15NO

MFCD01211863

  • Molecular FormulaC15H15NO
  • Average mass225.286 Da
  • Monoisotopic mass225.115356 Da
  • ChemSpider ID77044

More details:

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

16466-44-7 [RN]
240-511-8 [EINECS]
Benzamide, N-ethyl-N-phenyl- [ACD/Index Name]
MFCD01211863
N-Ethyl-N-phenylbenzamid [German] [ACD/IUPAC Name]
N-Ethyl-N-phenylbenzamide [ACD/IUPAC Name]
N-Éthyl-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide,N-ethyl-N-phenyl-
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
n -ethylbenzanilide
More...

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

AI3-01883 [DBID]
BIM-0009545.P001 [DBID]
CBMicro_009312 [DBID]
NSC406163 [DBID]
ZINC00029146 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 159.7±11.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.93
    ACD/KOC (pH 5.5): 764.67
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.93
    ACD/KOC (pH 7.4): 764.67
    Polar Surface Area: 20 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 203.3±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-006  (Modified Grain method)
    Subcooled liquid VP: 7.15E-005 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):  85.36
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.150E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -5.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1066
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3005
   Biowin6 (MITI Non-Linear Model):   0.1912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3033
 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):  0.00953 Pa (7.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.000189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1907 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  889.6
      Log Koc:  2.949 

 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 = 1.624 (BCF = 42.06)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.647E+004  hours   (1103 days)
    Half-Life from Model Lake : 2.889E+005  hours   (1.204E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           14.1         1000       
   Water     14.9            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.354           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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