ChemSpider 2D Image | 3,4,5-Triethoxy-N-[4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide | C23H28N2O5

3,4,5-Triethoxy-N-[4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC23H28N2O5
  • Average mass412.479 Da
  • Monoisotopic mass412.199829 Da
  • ChemSpider ID4460455

More details:






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

3,4,5-Triethoxy-N-[4-(2-oxo-1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-[4-(2-oxo-1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-[4-(2-oxo-1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-[4-(2-oxo-1-pyrrolidinyl)phenyl]- [ACD/Index Name]
3,4,5-triethoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
3,4,5-Triethoxy-N-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-benzamide
878443-77-7 [RN]
MFCD06617012
N-[4-(2-oxopyrrolidinyl)phenyl](3,4,5-triethoxyphenyl)carboxamide

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

A3910/0166286 [DBID]
BAS 14051565 [DBID]
ZINC04520649 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 581.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.7±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.99
    ACD/KOC (pH 5.5): 926.62
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.00
    ACD/KOC (pH 7.4): 926.66
    Polar Surface Area: 77 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 340.9±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  609.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  263.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.96E-014  (Modified Grain method)
        Subcooled liquid VP: 4.12E-011 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):  7.07
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.10974 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.29E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.646E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -12.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.278
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3672
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0048  (months      )
       Biowin4 (Primary Survey Model) :   3.8948  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5819
       Biowin6 (MITI Non-Linear Model):   0.2962
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8590
     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):  5.49E-009 Pa (4.12E-011 mm Hg)
      Log Koa (Koawin est  ): 15.278
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  546 
           Octanol/air (Koa) model:  466 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 117.9178 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.479E+004
          Log Koc:  4.170 
    
     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 = 1.607 (BCF = 40.49)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.218E+010  hours   (3.841E+009 days)
        Half-Life from Model Lake : 1.006E+012  hours   (4.19E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.69  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.00247         2.18         1000       
       Water     10.9            1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.273           1.3e+004     0          
         Persistence Time: 2.61e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement