ChemSpider 2D Image | 1-(3-chloro-2-methyl-phenyl)pyrrole-2,5-dione | C11H8ClNO2

1-(3-chloro-2-methyl-phenyl)pyrrole-2,5-dione

  • Molecular FormulaC11H8ClNO2
  • Average mass221.640 Da
  • Monoisotopic mass221.024353 Da
  • ChemSpider ID212961

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

1-(3-Chlor-2-methylphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(3-Chloro-2-methylphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(3-Chloro-2-méthylphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(3-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(3-chloro-2-methyl-phenyl)pyrrole-2,5-dione
1-(3-Chloro-2-methyl-phenyl)-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-(3-chloro-2-methylphenyl)- [ACD/Index Name]
58670-25-0 [RN]
[58670-25-0] [RN]
1-(3-chloro-2-methylphenyl)azoline-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_004966 [DBID]
NSC53601 [DBID]
ZINC00096614 [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: 359.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.0±25.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.03
    ACD/KOC (pH 5.5): 110.57
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.03
    ACD/KOC (pH 7.4): 110.57
    Polar Surface Area: 37 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 158.5±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-008  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  1083
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5143
   Biowin2 (Non-Linear Model)     :   0.1712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1374
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3713
 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):  0.000417 Pa (3.13E-006 mm Hg)
  Log Koa (Koawin est  ): 7.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00719 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0993 E-12 cm3/molecule-sec
      Half-Life =     0.817 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.798 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.9
      Log Koc:  2.004 

 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 = 0.647 (BCF = 4.433)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+004  hours   (1360 days)
    Half-Life from Model Lake : 3.563E+005  hours   (1.484E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.252           17.4         1000       
   Water     30.1            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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