ChemSpider 2D Image | 2-((4-benzylmorpholin-2-yl)methyl)isoindoline-1,3-dione | C20H20N2O3

2-((4-benzylmorpholin-2-yl)methyl)isoindoline-1,3-dione

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID9899276

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

1H-Isoindole-1,3(2H)-dione, 2-[[4-(phenylmethyl)-2-morpholinyl]methyl]- [ACD/Index Name]
2-((4-benzylmorpholin-2-yl)methyl)isoindoline-1,3-dione
2-[(4-Benzyl-2-morpholinyl)methyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[(4-Benzyl-2-morpholinyl)methyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[(4-Benzyl-2-morpholinyl)méthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[(4-benzylmorpholin-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
MFCD11101104 [MDL number]
[110859-48-8]
[110859-69-3]
[110860-60-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02855638 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 481.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.8±23.2 °C
Index of Refraction: 1.626
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 8.14
ACD/KOC (pH 5.5): 91.01
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 50.75
ACD/KOC (pH 7.4): 567.28
Polar Surface Area: 50 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 263.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  60.04
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.02 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 :   8.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1629
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2143  (months      )
   Biowin4 (Primary Survey Model) :   3.0696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2327
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4386
 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):  2.25E-007 Pa (1.69E-009 mm Hg)
  Log Koa (Koawin est  ): 14.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.3 
       Octanol/air (Koa) model:  207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.9878 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  912.1
      Log Koc:  2.960 

 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 = 1.189 (BCF = 15.46)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.314E+011  hours   (5.476E+009 days)
    Half-Life from Model Lake : 1.434E+012  hours   (5.974E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.93e-005       1.55         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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