ChemSpider 2D Image | N-(2,4-Dimethoxyphenyl)-3,4-diethoxybenzamide | C19H23NO5

N-(2,4-Dimethoxyphenyl)-3,4-diethoxybenzamide

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID678625

More details:

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

Benzamide, N-(2,4-dimethoxyphenyl)-3,4-diethoxy- [ACD/Index Name]
N-(2,4-Dimethoxyphenyl)-3,4-diethoxybenzamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-3,4-diethoxybenzamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-3,4-diéthoxybenzamide [French] [ACD/IUPAC Name]
313480-33-0 [RN]
MFCD01195812
N-(2,4-Dimethoxy-phenyl)-3,4-diethoxy-benzamide

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

BIM-0029333.P001 [DBID]
CBMicro_029359 [DBID]
ZINC00265944 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.9±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.49
    ACD/KOC (pH 5.5): 1131.22
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.49
    ACD/KOC (pH 7.4): 1131.20
    Polar Surface Area: 66 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 297.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  20.96
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.828E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3209
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.8633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7419
   Biowin6 (MITI Non-Linear Model):   0.5959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0250 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6387
      Log Koc:  3.805 

 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 = 1.553 (BCF = 35.7)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.122E+010  hours   (1.717E+009 days)
    Half-Life from Model Lake : 4.496E+011  hours   (1.873E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       5.05e-006       1.66         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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