ChemSpider 2D Image | 2-(3-chloropropyl)isoindole-1,3-dione | C11H10ClNO2

2-(3-chloropropyl)isoindole-1,3-dione

  • Molecular FormulaC11H10ClNO2
  • Average mass223.656 Da
  • Monoisotopic mass223.040009 Da
  • ChemSpider ID214535

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(3-chloropropyl)- [ACD/Index Name]
2-(3-Chloropropyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Chloropropyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-chloropropyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(3-chloropropyl)isoindole-1,3-dione
2-(3-chloropropyl)isoindoline-1,3-dione
2-(3-Chlorpropyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
42251-84-3 [RN]
[42251-84-3] [RN]
1H-Isoindole-1,3(2H)-dione,2-(3-chloropropyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC57007 [DBID]
ZINC01687771 [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: 348.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.3±23.2 °C
    Index of Refraction: 1.587
    Molar Refractivity: 56.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.47
    ACD/KOC (pH 5.5): 382.53
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.47
    ACD/KOC (pH 7.4): 382.53
    Polar Surface Area: 37 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 168.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  148.9
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.684E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5297
   Biowin2 (Non-Linear Model)     :   0.1171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2290
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5177
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 8.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.000243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3095 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.35
      Log Koc:  1.956 

 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 = 1.414 (BCF = 25.93)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.299E+004  hours   (2625 days)
    Half-Life from Model Lake : 6.873E+005  hours   (2.864E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.118           12           1000       
   Water     15.7            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.209           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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