ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-(3-methyl-2-pyridinyl)-2,5-pyrrolidinedione | C16H13ClN2O2

3-(4-Chlorophenyl)-1-(3-methyl-2-pyridinyl)-2,5-pyrrolidinedione

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID128853

More details:

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

2,5-Pyrrolidinedione, 3-(4-chlorophenyl)-1-(3-methyl-2-pyridinyl)- [ACD/Index Name]
3-(4-Chlorophenyl)-1-(3-methyl-2-pyridinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-(3-méthyl-2-pyridinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-1-(3-methyl-2-pyridinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Chlorophenyl)-1-(3-methylpyridin-2-yl)pyrrolidine-2,5-dione
89703-08-2 [RN]
N-(3-methyl-2-pyridyl)-3-(4-chlorophenyl)succinimide
N-(3-METHYL-PYRIDIN-2-YL)-3-(4-CHLOROPHENYL)SUCCINIMIDE
Succinimide, 2-(p-chlorophenyl)-N-(3-methyl-2-pyridyl)-

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

BRN 5588187 [DBID]
I 11 [DBID]
IL 11 [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: 545.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.9±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.66
ACD/KOC (pH 5.5): 403.35
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.66
ACD/KOC (pH 7.4): 403.39
Polar Surface Area: 50 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 222.6±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  223.6
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.230E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3767
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9641  (months      )
   Biowin4 (Primary Survey Model) :   3.0927  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1009
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1663
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 11.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.0569 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0550 E-12 cm3/molecule-sec
      Half-Life =     1.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3813
      Log Koc:  3.581 

 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 = 0.865 (BCF = 7.322)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.985E+007  hours   (3.744E+006 days)
    Half-Life from Model Lake : 9.802E+008  hours   (4.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00414         25.5         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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