ChemSpider 2D Image | MFCD00617095 | C20H24N2O3

MFCD00617095

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID2011427

More details:

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

1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-5,6-dimethyl-2-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
5,6-Dimethyl-2-[4-(4-morpholinyl)phenyl]-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5,6-Dimethyl-2-[4-(4-morpholinyl)phenyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5,6-Diméthyl-2-[4-(4-morpholinyl)phényl]-3a,4,7,7a-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
5,6-dimethyl-2-[4-(morpholin-4-yl)phenyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
MFCD00617095
(3aR,7aR)-5,6-dimethyl-2-(4-morpholin-4-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
300818-82-0 [RN]
5,6-DIMETHYL-2-(4-MORPHOLIN-4-YL-PH)-3A,4,7,7A-TETRAHYDRO-ISOINDOLE-1,3-DIONE
5,6-dimethyl-2-(4-morpholin-4-ylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
More...

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

AG-690/36469002 [DBID]
BAS 00364677 [DBID]
Enamine_001749 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 594.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.4±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.61
    ACD/KOC (pH 5.5): 506.99
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.31
    ACD/KOC (pH 7.4): 550.07
    Polar Surface Area: 50 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 281.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  95.06
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0329
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1834  (months      )
   Biowin4 (Primary Survey Model) :   3.0588  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2070
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6781
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 10.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  0.0221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.9756 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.704 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1327
      Log Koc:  3.123 

 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 = 0.988 (BCF = 9.719)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+007  hours   (1.072E+006 days)
    Half-Life from Model Lake : 2.806E+008  hours   (1.169E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00689         0.184        1000       
   Water     25.3            1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement