ChemSpider 2D Image | MFCD00086198 | C11H10ClNO3

MFCD00086198

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID230145

More details:

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

19667-37-9 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(3-chloro-2-hydroxypropyl)- [ACD/Index Name]
2-(3-Chlor-2-hydroxypropyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(3-Chloro-2-hydroxypropyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(3-Chloro-2-hydroxypropyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(3-chloro-2-hydroxy-propyl)-isoindole-1,3-dione
2-(3-Chloro-2-hydroxypropyl)isoindoline-1,3-dione
MFCD00086198
N-(3-CHLORO-2-HYDROXYPROPYL)-PHTHALIMIDE
1-chloro-3-phthalimido-2-propanol
More...

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

BAS 00009783 [DBID]
NSC95431 [DBID]
ZERO/005110 [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: 405.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 199.0±25.9 °C
    Index of Refraction: 1.616
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 4.91
    ACD/KOC (pH 5.5): 108.72
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 4.91
    ACD/KOC (pH 7.4): 108.72
    Polar Surface Area: 58 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 165.9±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.3E-009 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):  2513
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4713.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.065E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -10.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.2443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4586
 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):  4.4E-007 Pa (3.3E-009 mm Hg)
  Log Koa (Koawin est  ): 11.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0425 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.421 (BCF = 0.3796)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+009  hours   (7.405E+007 days)
    Half-Life from Model Lake : 1.939E+010  hours   (8.078E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00218         10.7         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement