ChemSpider 2D Image | 1-(2,4-Dimethylphenyl)-3-[2-(4-morpholinyl)-2-cyclohexen-1-yl]-2,5-pyrrolidinedione | C22H28N2O3

1-(2,4-Dimethylphenyl)-3-[2-(4-morpholinyl)-2-cyclohexen-1-yl]-2,5-pyrrolidinedione

  • Molecular FormulaC22H28N2O3
  • Average mass368.469 Da
  • Monoisotopic mass368.209991 Da
  • ChemSpider ID4962955

More details:

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

1-(2,4-Dimethylphenyl)-3-[2-(4-morpholinyl)-2-cyclohexen-1-yl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(2,4-Dimethylphenyl)-3-[2-(4-morpholinyl)-2-cyclohexen-1-yl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(2,4-Diméthylphényl)-3-[2-(4-morpholinyl)-2-cyclohexén-1-yl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(2,4-dimethylphenyl)-3-[2-(morpholin-4-yl)cyclohex-2-en-1-yl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(2,4-dimethylphenyl)-3-[2-(4-morpholinyl)-2-cyclohexen-1-yl]- [ACD/Index Name]
1-(2,4-dimethylphenyl)-3-(2-morpholin-4-ylcyclohex-2-en-1-yl)pyrrolidine-2,5-dione
1-(2,4-dimethylphenyl)-3-(2-morpholin-4-ylcyclohex-2-enyl)azolidine-2,5-dione
1-(2,4-Dimethyl-phenyl)-3-(2-morpholin-4-yl-cyclohex-2-enyl)-pyrrolidine-2,5-dione
1-(2,4-dimethylphenyl)-3-(2-morpholinocyclohex-2-en-1-yl)pyrrolidine-2,5-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 32.16
ACD/KOC (pH 5.5): 341.14
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.53
ACD/KOC (pH 7.4): 684.58
Polar Surface Area: 50 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 303.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-012  (Modified Grain method)
    Subcooled liquid VP: 6.35E-010 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):  54.79
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.487E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -10.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1288
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9717  (months      )
   Biowin4 (Primary Survey Model) :   2.8813  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1710
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4806
 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):  8.47E-008 Pa (6.35E-010 mm Hg)
  Log Koa (Koawin est  ): 12.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.4 
       Octanol/air (Koa) model:  0.466 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.3862 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3393
      Log Koc:  3.531 

 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 = 1.050 (BCF = 11.23)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+008  hours   (1.951E+007 days)
    Half-Life from Model Lake : 5.109E+009  hours   (2.129E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0163          0.855        1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement