ChemSpider 2D Image | Ethyl 4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoate | C20H28N2O4

Ethyl 4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoate

  • Molecular FormulaC20H28N2O4
  • Average mass360.447 Da
  • Monoisotopic mass360.204895 Da
  • ChemSpider ID2157424

More details:

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

4-[3-(Heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
Ethyl 4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
ethyl 4-[3-(heptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
Ethyl-4-[3-(heptylamino)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
357613-50-4 [RN]
4-(3-Heptylamino-2,5-dioxo-pyrrolidin-1-yl)-benzoic acid ethyl ester
ethyl 4-[3-(heptylamino)-2,5-dioxoazolidinyl]benzoate

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

A2336/0098588 [DBID]
BIM-0042754.P001 [DBID]
CBMicro_042587 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 563.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.4±28.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 99.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 85.58
    ACD/KOC (pH 5.5): 542.92
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 381.58
    ACD/KOC (pH 7.4): 2420.59
    Polar Surface Area: 76 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 311.5±5.0 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  23.87
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.027E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8690  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4286
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 11.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8509 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2265
      Log Koc:  3.355 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.420 (BCF = 26.28)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.042E+007  hours   (1.684E+006 days)
    Half-Life from Model Lake :  4.41E+008  hours   (1.837E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.125           2.11         1000       
   Water     22.6            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 548 hr

    Click to predict properties on the Chemicalize site


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