ChemSpider 2D Image | 3-(Dodecylamino)-2,5-pyrrolidinedione | C16H30N2O2

3-(Dodecylamino)-2,5-pyrrolidinedione

  • Molecular FormulaC16H30N2O2
  • Average mass282.422 Da
  • Monoisotopic mass282.230713 Da
  • ChemSpider ID2157138

More details:

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

2,5-Pyrrolidinedione, 3-(dodecylamino)- [ACD/Index Name]
3-(Dodecylamino)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(Dodecylamino)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(Dodécylamino)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(dodecylamino)pyrrolidine-2,5-dione
473267-50-4 [RN]

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

BIM-0042569.P001 [DBID]
CBMicro_042721 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 435.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 142.3±26.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 210.16
    ACD/KOC (pH 5.5): 1034.11
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 707.30
    ACD/KOC (pH 7.4): 3480.28
    Polar Surface Area: 58 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 38.5±5.0 dyne/cm
    Molar Volume: 283.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-011  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  7.651
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.3 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 :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8753
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7526  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4814
   Biowin6 (MITI Non-Linear Model):   0.2571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 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):  9.4E-007 Pa (7.05E-009 mm Hg)
  Log Koa (Koawin est  ): 10.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.58 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7406 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8504
      Log Koc:  3.930 

 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 = 2.282 (BCF = 191.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.814E+005  hours   (1.589E+004 days)
    Half-Life from Model Lake : 4.161E+006  hours   (1.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.17            1.99         1000       
   Water     22.9            360          1000       
   Soil      74.7            720          1000       
   Sediment  2.21            3.24e+003    0          
     Persistence Time: 499 hr

    Click to predict properties on the Chemicalize site


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