ChemSpider 2D Image | N-(2,6-Diethylphenyl)-3,4,5-triethoxybenzamide | C23H31NO4

N-(2,6-Diethylphenyl)-3,4,5-triethoxybenzamide

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID1005192

More details:






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

Benzamide, N-(2,6-diethylphenyl)-3,4,5-triethoxy- [ACD/Index Name]
N-(2,6-Diethylphenyl)-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
N-(2,6-diethylphenyl)(3,4,5-triethoxyphenyl)carboxamide

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

ZINC00951826 [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: 466.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.9±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1634.87
ACD/KOC (pH 5.5): 6947.19
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1634.87
ACD/KOC (pH 7.4): 6947.17
Polar Surface Area: 57 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 355.5±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-011  (Modified Grain method)
    Subcooled liquid VP: 4.56E-009 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):  0.4125
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2792
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9690  (months      )
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3576
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2384
 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):  6.08E-007 Pa (4.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93 
       Octanol/air (Koa) model:  207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6214 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.871 (BCF = 742.3)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.052E+008  hours   (3.772E+007 days)
    Half-Life from Model Lake : 9.875E+009  hours   (4.114E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00154         2.04         1000       
   Water     7.46            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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