ChemSpider 2D Image | 3-(3,5-Dimethylbenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione | C21H23NO2

3-(3,5-Dimethylbenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID2123391

More details:

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

2,5-Pyrrolidinedione, 1-(2,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]- [ACD/Index Name]
3-(3,5-Dimethylbenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-(3,5-Dimethylbenzyl)-1-(2,5-dimethylphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-(3,5-Diméthylbenzyl)-1-(2,5-diméthylphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(3,5-Dimethyl-benzyl)-1-(2,5-dimethyl-phenyl)-pyrrolidine-2,5-dione
(3R)-1-(2,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
1-(2,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)methyl]pyrrolidine-2,5-dione
3-(3,5-dimethylbenzyl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
312608-41-6 [RN]
AC1ME2R8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10760014 [DBID]
BAS 00442052 [DBID]
BIM-0020357.P001 [DBID]
CBMicro_020235 [DBID]
EU-0001539 [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: 538.0±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 243.8±19.4 °C
    Index of Refraction: 1.594
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.55
    ACD/BCF (pH 5.5): 1686.56
    ACD/KOC (pH 5.5): 7103.69
    ACD/LogD (pH 7.4): 4.55
    ACD/BCF (pH 7.4): 1686.57
    ACD/KOC (pH 7.4): 7103.74
    Polar Surface Area: 37 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 280.4±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-011  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  2.649
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8679
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.0414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0525
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4259
 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):  8.8E-007 Pa (6.6E-009 mm Hg)
  Log Koa (Koawin est  ): 10.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41 
       Octanol/air (Koa) model:  0.00409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1579 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.807E+004
      Log Koc:  4.257 

 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 = 2.492 (BCF = 310.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.071E+004  hours   (2113 days)
    Half-Life from Model Lake : 5.534E+005  hours   (2.306E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0684          3.09         1000       
   Water     12.2            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  5.27            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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