ChemSpider 2D Image | 3,4,5-Triethoxy-N-methyl-N-phenylbenzamide | C20H25NO4

3,4,5-Triethoxy-N-methyl-N-phenylbenzamide

  • Molecular FormulaC20H25NO4
  • Average mass343.417 Da
  • Monoisotopic mass343.178345 Da
  • ChemSpider ID582809

More details:






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

3,4,5-Triethoxy-N-methyl-N-phenylbenzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-methyl-N-phenylbenzamide [ACD/IUPAC Name]
3,4,5-Triethoxy-N-methyl-N-phenyl-benzamide
3,4,5-Triéthoxy-N-méthyl-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-methyl-N-phenyl- [ACD/Index Name]
N-methyl-N-phenyl(3,4,5-triethoxyphenyl)carboxamide

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

BAS 01130098 [DBID]
BIM-0000471.P001 [DBID]
CBMicro_000408 [DBID]
MLS000108721 [DBID]
SMR000104674 [DBID]
ZINC00030214 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.14
ACD/KOC (pH 5.5): 1455.48
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.14
ACD/KOC (pH 7.4): 1455.48
Polar Surface Area: 48 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 308.4±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-009  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  6.81
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3180
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.7939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.4188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1121
 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):  4.83E-005 Pa (3.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0622 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.692 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9632 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4773
      Log Koc:  3.679 

 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 = 2.004 (BCF = 100.8)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.967E+007  hours   (3.736E+006 days)
    Half-Life from Model Lake : 9.782E+008  hours   (4.076E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000235        2.18         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.812           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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