ChemSpider 2D Image | MFCD03393599 | C18H21NO3

MFCD03393599

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID775785

More details:

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

546076-21-5 [RN]
Benzenepropanamide, N-(2-ethoxyphenyl)-4-methoxy- [ACD/Index Name]
MFCD03393599
N-(2-Ethoxyphenyl)-3-(4-methoxyphenyl)propanamid [German] [ACD/IUPAC Name]
N-(2-Ethoxyphenyl)-3-(4-methoxyphenyl)propanamide [ACD/IUPAC Name]
N-(2-Éthoxyphényl)-3-(4-méthoxyphényl)propanamide [French] [ACD/IUPAC Name]
AC1LHI1I
AGN-PC-0JXM02
AKOS003021116
AO-548/43317079
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00461255 [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: 480.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.6±24.6 °C
    Index of Refraction: 1.578
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.22
    ACD/KOC (pH 5.5): 1838.50
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.26
    ACD/KOC (pH 7.4): 1838.76
    Polar Surface Area: 48 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  15.82
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -9.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1337
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.2992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3682
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 13.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  4.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9551 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2825
      Log Koc:  3.451 

 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 = 1.909 (BCF = 81.07)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.3E+008  hours   (1.375E+007 days)
    Half-Life from Model Lake :   3.6E+009  hours   (1.5E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000121        5.24         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.659           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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