ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-3,5-dimethoxybenzamide | C18H21NO3

N-(2-Ethyl-6-methylphenyl)-3,5-dimethoxybenzamide

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID689898

More details:






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

Benzamide, N-(2-ethyl-6-methylphenyl)-3,5-dimethoxy- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
(3,5-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide
333347-83-4 [RN]
AC1LG4V3
AC1Q2TQV
MFCD01215809
MolPort-001-507-805
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11658545 [DBID]
BAS 00784095 [DBID]
ZINC00288324 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 389.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.8±3.0 kJ/mol
    Flash Point: 189.1±27.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 88.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 435.31
    ACD/KOC (pH 5.5): 2694.36
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 435.31
    ACD/KOC (pH 7.4): 2694.36
    Polar Surface Area: 48 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 265.4±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) =  3.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.60  (Adapted Stein & Brown method)
        Melting Pt (deg C):  194.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.47E-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):  17.97
           log Kow used: 3.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.33468 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.91E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.798E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.32  (KowWin est)
      Log Kaw used:  -9.549  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.869
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1883
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2174  (months      )
       Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3749
       Biowin6 (MITI Non-Linear Model):   0.1647
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6806
     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  ): 12.869
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.084 
           Octanol/air (Koa) model:  1.82 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.752 
           Mackay model           :  0.87 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.4035 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.057 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    :  971.7
          Log Koc:  2.988 
    
     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 = 1.859 (BCF = 72.29)
           log Kow used: 3.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.466E+008  hours   (6.108E+006 days)
        Half-Life from Model Lake : 1.599E+009  hours   (6.664E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.54  percent
        Total biodegradation:        0.16  percent
        Total sludge adsorption:     9.39  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       0.000178        2.11         1000       
       Water     9.6             1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  0.525           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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