ChemSpider 2D Image | 3-(4-Chlorobenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione | C19H18ClNO2

3-(4-Chlorobenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC19H18ClNO2
  • Average mass327.805 Da
  • Monoisotopic mass327.102600 Da
  • ChemSpider ID2114868

More details:

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

2,5-Pyrrolidinedione, 3-[(4-chlorophenyl)methyl]-1-(2,5-dimethylphenyl)- [ACD/Index Name]
3-(4-Chlorbenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1-(2,5-diméthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(4-Chloro-benzyl)-1-(2,5-dimethyl-phenyl)-pyrrolidine-2,5-dione
3-(4-chlorobenzyl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
GNF-PF-820

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

BAS 00389330 [DBID]
BIM-0048174.P001 [DBID]
CBMicro_048109 [DBID]
EU-0034830 [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: 542.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.7±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1231.07
ACD/KOC (pH 5.5): 5670.53
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1231.08
ACD/KOC (pH 7.4): 5670.56
Polar Surface Area: 37 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 259.8±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-011  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  5.881
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.936E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.1267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0436  (months      )
   Biowin4 (Primary Survey Model) :   3.0039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1400
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1801
 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):  1.15E-006 Pa (8.59E-009 mm Hg)
  Log Koa (Koawin est  ): 9.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5367 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.116E+004
      Log Koc:  4.048 

 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 = 2.145 (BCF = 139.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.413E+004  hours   (3506 days)
    Half-Life from Model Lake :  9.18E+005  hours   (3.825E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.101           4.98         1000       
   Water     12.7            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.81            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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