ChemSpider 2D Image | Cc-11006 | C18H17N3O5

Cc-11006

  • Molecular FormulaC18H17N3O5
  • Average mass355.345 Da
  • Monoisotopic mass355.116821 Da
  • ChemSpider ID8330643

More details:

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

444287-44-9 [RN]
Cc-11006
Cyclopropanecarboxamide, N-[[2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]methyl]- [ACD/Index Name]
N-{[2-(2,6-Dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]methyl}cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-{[2-(2,6-Dioxo-3-piperidinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]methyl}cyclopropanecarboxamide [ACD/IUPAC Name]
N-{[2-(2,6-Dioxo-3-pipéridinyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]méthyl}cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)methyl)cyclopropanecarboxamide

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

6DC9826KIM [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 726.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.1±3.0 kJ/mol
    Flash Point: 393.1±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.57
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.65
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.64
    Polar Surface Area: 113 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 236.3±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    Subcooled liquid VP: 6.49E-016 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):  647.3
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.751E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -20.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7885
   Biowin2 (Non-Linear Model)     :   0.6579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4266
 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):  8.65E-014 Pa (6.49E-016 mm Hg)
  Log Koa (Koawin est  ): 20.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+007 
       Octanol/air (Koa) model:  6.18E+007 
   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 =  54.3196 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.363 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    :  960.9
      Log Koc:  2.983 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.991E+019  hours   (1.246E+018 days)
    Half-Life from Model Lake : 3.263E+020  hours   (1.36E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.22e-006       4.73         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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