ChemSpider 2D Image | 3,4,5-Triethoxy-N-(4-methylbenzyl)benzamide | C21H27NO4

3,4,5-Triethoxy-N-(4-methylbenzyl)benzamide

  • Molecular FormulaC21H27NO4
  • Average mass357.443 Da
  • Monoisotopic mass357.194000 Da
  • ChemSpider ID1027186

More details:

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

3,4,5-Triethoxy-N-(4-methylbenzyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-(4-methylbenzyl)benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-(4-méthylbenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
3,4,5-Triethoxy-N-(4-methyl-benzyl)-benzamide
3,4,5-triethoxy-N-[(4-methylphenyl)methyl]benzamide
346726-22-5 [RN]
MFCD01343502
N-[(4-methylphenyl)methyl](3,4,5-triethoxyphenyl)carboxamide

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

AK-968/11986737 [DBID]
ZINC00995253 [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: 472.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.56
    ACD/KOC (pH 5.5): 1525.05
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.56
    ACD/KOC (pH 7.4): 1525.05
    Polar Surface Area: 57 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 328.3±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.896
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.556E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2379
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1058  (months      )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5456
   Biowin6 (MITI Non-Linear Model):   0.3342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3102
 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):  2.37E-006 Pa (1.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6561 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.055E+004
      Log Koc:  4.704 

 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 = 2.721 (BCF = 526.5)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.271E+009  hours   (2.196E+008 days)
    Half-Life from Model Lake :  5.75E+010  hours   (2.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       6.74e-005       2.13         1000       
   Water     7.81            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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