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ChemSpider 2D Image | 2-(2-(2-Chloroethoxy)ethyl)isoindoline-1,3-dione | C12H12ClNO3

2-(2-(2-Chloroethoxy)ethyl)isoindoline-1,3-dione

  • Molecular FormulaC12H12ClNO3
  • Average mass253.682 Da
  • Monoisotopic mass253.050568 Da
  • ChemSpider ID2017421

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(2-chloroethoxy)ethyl]- [ACD/Index Name]
2-(2-(2-Chloroethoxy)ethyl)isoindoline-1,3-dione
2-[2-(2-Chlorethoxy)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(2-Chloroethoxy)ethyl]-1H-isoindole-1,3(2H)dione
2-[2-(2-CHLOROETHOXY)ETHYL]-1H-ISOINDOLE-1,3(2H)-DIONE [ACD/IUPAC Name]
2-[2-(2-Chloroéthoxy)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
58290-51-0 [RN]
[58290-51-0] [RN]
2-(2-Chloroethoxy)ethylphthalimide
2-[2-(2-chloroethoxy)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00196075 [DBID]
ZINC02557118 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 386.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 187.8±22.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.04
    ACD/KOC (pH 5.5): 253.70
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.04
    ACD/KOC (pH 7.4): 253.70
    Polar Surface Area: 47 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 190.9±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-009  (Modified Grain method)
    Subcooled liquid VP: 4.97E-007 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):  460
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  278.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.886E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1680
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1905
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2864
 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):  6.63E-005 Pa (4.97E-007 mm Hg)
  Log Koa (Koawin est  ): 10.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5942 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.72
      Log Koc:  1.223 

 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 = 0.824 (BCF = 6.674)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.721E+006  hours   (2.384E+005 days)
    Half-Life from Model Lake : 6.241E+007  hours   (2.6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00505         7.64         1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

    Click to predict properties on the Chemicalize site


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