ChemSpider 2D Image | 3,4,5-Triethoxy-N-[4-(1-pyrrolidinyl)phenyl]benzamide | C23H30N2O4

3,4,5-Triethoxy-N-[4-(1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID985794

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

3,4,5-Triethoxy-N-[4-(1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-[4-(1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-[4-(1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
3,4,5-triethoxy-N-[4-(pyrrolidin-1-yl)phenyl]benzamide
Benzamide, 3,4,5-triethoxy-N-[4-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
3,4,5-Triethoxy-N-(4-pyrrolidin-1-yl-phenyl)-benzamide
385391-10-6 [RN]
AGN-PC-0K1F76
AKOS000464881
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03596154 [DBID]
ZINC00917712 [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: 513.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.6±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 115.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 205.87
    ACD/KOC (pH 5.5): 1304.11
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 396.49
    ACD/KOC (pH 7.4): 2511.59
    Polar Surface Area: 60 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 344.4±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.2848
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -12.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9584
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8352  (months      )
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4318
   Biowin6 (MITI Non-Linear Model):   0.1245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4860
 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):  1.76E-007 Pa (1.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17 
       Octanol/air (Koa) model:  4.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.1389 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.351E+004
      Log Koc:  4.639 

 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 = 2.943 (BCF = 877.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+011  hours   (6.662E+009 days)
    Half-Life from Model Lake : 1.744E+012  hours   (7.268E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       3.27e-005       1.3          1000       
   Water     7.09            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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