ChemSpider 2D Image | 1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidinedione | C21H23NO2

1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidinedione

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID2140874

More details:

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

1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2,5-Diméthylphényl)-3-méthyl-4-(4-méthylbenzyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2,5-Dimethylphenyl)-3-methyl-4-(4-methylbenzyl)pyrrolidine-2,5-dione
1-(2,5-Dimethyl-phenyl)-3-methyl-4-(4-methyl-benzyl)-pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(2,5-dimethylphenyl)-3-methyl-4-[(4-methylphenyl)methyl]- [ACD/Index Name]

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

BAS 00752498 [DBID]
BIM-0011626.P001 [DBID]
CBMicro_011580 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 530.6±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 238.7±19.4 °C
Index of Refraction: 1.584
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1407.06
ACD/KOC (pH 5.5): 6239.66
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1407.07
ACD/KOC (pH 7.4): 6239.70
Polar Surface Area: 37 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 284.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  3.418
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -5.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.6798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1895  (months      )
   Biowin4 (Primary Survey Model) :   3.1099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0926
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0697
 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):  1.07E-006 Pa (8.04E-009 mm Hg)
  Log Koa (Koawin est  ): 10.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  0.00252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6168 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.883E+004
      Log Koc:  4.275 

 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 = 2.392 (BCF = 246.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+004  hours   (1757 days)
    Half-Life from Model Lake :   4.6E+005  hours   (1.917E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0903          4.38         1000       
   Water     12.2            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  3.85            1.3e+004     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement