ChemSpider 2D Image | 3-(4-Chlorobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-2,5-pyrrolidinedione | C17H16ClN3O2

3-(4-Chlorobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-2,5-pyrrolidinedione

  • Molecular FormulaC17H16ClN3O2
  • Average mass329.781 Da
  • Monoisotopic mass329.093109 Da
  • ChemSpider ID2409119

More details:

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

2,5-Pyrrolidinedione, 3-[(4-chlorophenyl)methyl]-1-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
3-(4-Chlorbenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1-(4,6-dimethyl-2-pyrimidinyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1-(4,6-diméthyl-2-pyrimidinyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Chloro-benzyl)-1-(4,6-dimethyl-pyrimidin-2-yl)-pyrrolidine-2,5-dione
1-(4,6-dimethylpyrimidin-2-yl)-3-[(4-chlorophenyl)methyl]azolidine-2,5-dione
3-(4-chlorobenzyl)-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
3-[(4-chlorophenyl)methyl]-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
696648-45-0 [RN]

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

A3482/0147703 [DBID]
BAS 07869303 [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: 510.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.5±27.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 86.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.49
    ACD/KOC (pH 5.5): 1211.37
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.49
    ACD/KOC (pH 7.4): 1211.38
    Polar Surface Area: 63 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 246.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-011  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  56.17
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5721
   Biowin2 (Non-Linear Model)     :   0.1236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0392  (months      )
   Biowin4 (Primary Survey Model) :   3.0010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1623
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9892
 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):  6.05E-007 Pa (4.54E-009 mm Hg)
  Log Koa (Koawin est  ): 8.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96 
       Octanol/air (Koa) model:  8.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.00669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7829 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1185
      Log Koc:  3.074 

 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 = 1.251 (BCF = 17.82)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+004  hours   (1831 days)
    Half-Life from Model Lake : 4.795E+005  hours   (1.998E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.207           11.8         1000       
   Water     17.8            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.161           1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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