ChemSpider 2D Image | 4-Methyl-N-(1-phenylethyl)benzamide | C16H17NO

4-Methyl-N-(1-phenylethyl)benzamide

  • Molecular FormulaC16H17NO
  • Average mass239.312 Da
  • Monoisotopic mass239.131012 Da
  • ChemSpider ID2398362

More details:

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

4-Methyl-N-(1-phenylethyl)benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-(1-phenylethyl)benzamide [ACD/IUPAC Name]
4-Méthyl-N-(1-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-(1-phenylethyl)- [ACD/Index Name]
(4-methylphenyl)-N-(phenylethyl)carboxamide
17537-45-0 [RN]
4-Methyl-N-(1-phenyl-ethyl)-benzamide
MFCD00442032
N-(p-methylbenzoyl)-α-methylbenzyl amine

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

BAS 03213890 [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: 415.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 251.6±10.6 °C
    Index of Refraction: 1.573
    Molar Refractivity: 73.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.06
    ACD/KOC (pH 5.5): 1281.03
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.06
    ACD/KOC (pH 7.4): 1281.03
    Polar Surface Area: 29 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 224.0±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-007  (Modified Grain method)
    Subcooled liquid VP: 5.84E-006 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):  13.24
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5633  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2329
   Biowin6 (MITI Non-Linear Model):   0.1386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7907
 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):  0.000779 Pa (5.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  0.0793 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.864 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0235 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8062
      Log Koc:  3.906 

 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 = 2.285 (BCF = 192.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+006  hours   (6.563E+004 days)
    Half-Life from Model Lake : 1.718E+007  hours   (7.16E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00482         11.2         1000       
   Water     11.2            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.99            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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