ChemSpider 2D Image | N-Cyclododecyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide | C23H32N2O3

N-Cyclododecyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID998351

More details:

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

2H-Isoindole-2-propanamide, N-cyclododecyl-1,3-dihydro-1,3-dioxo- [ACD/Index Name]
N-Cyclododecyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamid [German] [ACD/IUPAC Name]
N-Cyclododecyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [ACD/IUPAC Name]
N-Cyclododécyl-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-dioxobenzo[c]azolin-2-yl)-N-cyclododecylpropanamide
304890-38-8 [RN]
N-cyclododecyl-3-(1,3-dioxoisoindol-2-yl)propanamide

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

ZINC00939703 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.2±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±24.3 °C
Index of Refraction: 1.565
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1715.12
ACD/KOC (pH 5.5): 7189.61
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1715.12
ACD/KOC (pH 7.4): 7189.61
Polar Surface Area: 66 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 335.2±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-015  (Modified Grain method)
    Subcooled liquid VP: 5.79E-012 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):  0.05301
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -11.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7746
   Biowin2 (Non-Linear Model)     :   0.5597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0560
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3422
 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):  7.72E-010 Pa (5.79E-012 mm Hg)
  Log Koa (Koawin est  ): 17.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+003 
       Octanol/air (Koa) model:  2.97E+004 
   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 =  64.6226 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.986 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    :  5392
      Log Koc:  3.732 

 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 = 3.679 (BCF = 4780)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+010  hours   (4.837E+008 days)
    Half-Life from Model Lake : 1.266E+011  hours   (5.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.0464          3.97         1000       
   Water     5.22            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  47.2            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement