ChemSpider 2D Image | 1-(3-Chlorophenyl)-3-(heptylamino)-2,5-pyrrolidinedione | C17H23ClN2O2

1-(3-Chlorophenyl)-3-(heptylamino)-2,5-pyrrolidinedione

  • Molecular FormulaC17H23ClN2O2
  • Average mass322.830 Da
  • Monoisotopic mass322.144806 Da
  • ChemSpider ID2156708

More details:

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

1-(3-Chlorophenyl)-3-(heptylamino)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(heptylamino)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(3-chlorophenyl)-3-(heptylamino)pyrrolidine-2,5-dione
1-(3-Chlorphenyl)-3-(heptylamino)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-(3-chlorophenyl)-3-(heptylamino)- [ACD/Index Name]
1-(3-chlorophenyl)-3-(heptylamino)azolidine-2,5-dione
1-(3-Chloro-phenyl)-3-heptylamino-pyrrolidine-2,5-dione
357613-41-3 [RN]

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

A2334/0098493 [DBID]
BIM-0042081.P001 [DBID]
CBMicro_042031 [DBID]
EU-0040190 [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: 518.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.4±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 146.11
    ACD/KOC (pH 5.5): 778.96
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 700.31
    ACD/KOC (pH 7.4): 3733.54
    Polar Surface Area: 49 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.2±5.0 dyne/cm
    Molar Volume: 271.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  21.49
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.171E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -7.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.3458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1531
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.00296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9099 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4245
      Log Koc:  3.628 

 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 = 1.665 (BCF = 46.19)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.42E+005  hours   (1.842E+004 days)
    Half-Life from Model Lake : 4.822E+006  hours   (2.009E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0758          2.06         1000       
   Water     18              900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.48            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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