ChemSpider 2D Image | MFCD01212311 | C18H21NO2

MFCD01212311

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID619566

More details:

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

Benzeneacetamide, N-(2-ethyl-6-methylphenyl)-4-methoxy- [ACD/Index Name]
MFCD01212311
N-(2-Ethyl-6-methylphenyl)-2-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(2-Ethyl-6-methyl-phenyl)-2-(4-methoxy-phenyl)-acetamide
N-(2-Éthyl-6-méthylphényl)-2-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
329937-82-8 [RN]
AC1LEDFY
AC1Q2SXN
AC1Q2TQZ
More...

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

AG-690/11634225 [DBID]
BAS 00624111 [DBID]
ZINC00101348 [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: 462.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.3±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 388.45
    ACD/KOC (pH 5.5): 2483.31
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 388.52
    ACD/KOC (pH 7.4): 2483.73
    Polar Surface Area: 38 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 256.3±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.34E-007 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):  21.1
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.873E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -8.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1187
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2361  (months      )
   Biowin4 (Primary Survey Model) :   3.5159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1794
   Biowin6 (MITI Non-Linear Model):   0.0753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9963
 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):  7.12E-005 Pa (5.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0421 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5100 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6037
      Log Koc:  3.781 

 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 = 1.880 (BCF = 75.8)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.071E+007  hours   (8.627E+005 days)
    Half-Life from Model Lake : 2.259E+008  hours   (9.412E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000713        5.4          1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.563           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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