ChemSpider 2D Image | MFCD03425070 | C19H25NO4

MFCD03425070

  • Molecular FormulaC19H25NO4
  • Average mass331.406 Da
  • Monoisotopic mass331.178345 Da
  • ChemSpider ID2039439

More details:

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

11-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)undecanoic acid [ACD/IUPAC Name]
11-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)undecansäure [German] [ACD/IUPAC Name]
11-(1,3-Dioxoisoindolin-2-yl)undecanoic acid
2H-Isoindole-2-undecanoic acid, 1,3-dihydro-1,3-dioxo- [ACD/Index Name]
4403-42-3 [RN]
Acide 11-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)undécanoïque [French] [ACD/IUPAC Name]
MFCD03425070
11-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-
11-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-undecanoic acid
11-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)undecanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 499.8±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 256.0±21.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 41.86
    ACD/KOC (pH 5.5): 299.32
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.80
    Polar Surface Area: 75 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 283.3±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-012  (Modified Grain method)
    Subcooled liquid VP: 8.68E-010 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):  0.3001
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34032 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.972E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6625
   Biowin2 (Non-Linear Model)     :   0.2584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4344
   Biowin6 (MITI Non-Linear Model):   0.2438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9010
 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):  1.16E-007 Pa (8.68E-010 mm Hg)
  Log Koa (Koawin est  ): 15.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.9 
       Octanol/air (Koa) model:  425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1454 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  331.7
      Log Koc:  2.521 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.981E+008  hours   (2.075E+007 days)
    Half-Life from Model Lake : 5.433E+009  hours   (2.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.0441          7.74         1000       
   Water     12              360          1000       
   Soil      67.9            720          1000       
   Sediment  20              3.24e+003    0          
     Persistence Time: 913 hr

    Click to predict properties on the Chemicalize site


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