ChemSpider 2D Image | N-(2-Chloroethyl)Phthalimide | C10H8ClNO2

N-(2-Chloroethyl)Phthalimide

  • Molecular FormulaC10H8ClNO2
  • Average mass209.629 Da
  • Monoisotopic mass209.024353 Da
  • ChemSpider ID204315

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-(2-chloroethyl)- [ACD/Index Name]
2-(2-Chlorethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(2-Chloroethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(2-Chloroéthyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(2-chloroethyl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(2-chloroethyl)isoindole-1,3-dione
2-(2-Chloroethyl)isoindoline-1,3-dione
6270-06-0 [RN]
N-(2-Chloroethyl)Phthalimide
1252995-10-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00129356 [DBID]
349658_ALDRICH [DBID]
AIDS018761 [DBID]
AIDS-018761 [DBID]
NSC33824 [DBID]
NSC44378 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 328.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 152.3±23.2 °C
    Index of Refraction: 1.600
    Molar Refractivity: 51.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.44
    ACD/KOC (pH 5.5): 362.76
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.44
    ACD/KOC (pH 7.4): 362.76
    Polar Surface Area: 37 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 151.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  463.8
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5364
   Biowin2 (Non-Linear Model)     :   0.1393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4917
 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):  0.000491 Pa (3.68E-006 mm Hg)
  Log Koa (Koawin est  ): 8.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.00806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5643 E-12 cm3/molecule-sec
      Half-Life =     4.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.99
      Log Koc:  1.690 

 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 = 1.036 (BCF = 10.86)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.073E+004  hours   (3364 days)
    Half-Life from Model Lake : 8.809E+005  hours   (3.67E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.109           100          1000       
   Water     19.4            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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