ChemSpider 2D Image | 3,4,5-Triethoxy-N-[2-(2-methyl-2-propanyl)phenyl]benzamide | C23H31NO4

3,4,5-Triethoxy-N-[2-(2-methyl-2-propanyl)phenyl]benzamide

  • Molecular FormulaC23H31NO4
  • Average mass385.496 Da
  • Monoisotopic mass385.225311 Da
  • ChemSpider ID1087713

More details:

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

3,4,5-Triethoxy-N-[2-(2-methyl-2-propanyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-[2-(2-methyl-2-propanyl)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-[2-(2-méthyl-2-propanyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-(1,1-dimethylethyl)phenyl]-3,4,5-triethoxy- [ACD/Index Name]
694521-77-2 [RN]
N-(2-tert-butylphenyl)-3,4,5-triethoxybenzamide
N-(2-tert-Butyl-phenyl)-3,4,5-triethoxy-benzamide

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

ZINC01120234 [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: 460.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.3±28.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1766.81
    ACD/KOC (pH 5.5): 7344.05
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1766.80
    ACD/KOC (pH 7.4): 7344.02
    Polar Surface Area: 57 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 37.9±3.0 dyne/cm
    Molar Volume: 356.5±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-011  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  0.1904
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.900E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9860
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9066  (months      )
   Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5452
   Biowin6 (MITI Non-Linear Model):   0.2271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5040
 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):  1.2E-006 Pa (9.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3866 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.742E+004
      Log Koc:  4.438 

 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 = 3.173 (BCF = 1490)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.513E+008  hours   (3.131E+007 days)
    Half-Life from Model Lake : 8.197E+009  hours   (3.415E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.000836        2.13         1000       
   Water     6.09            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement