ChemSpider 2D Image | MFCD00022915 | C13H14N2O3

MFCD00022915

  • Molecular FormulaC13H14N2O3
  • Average mass246.262 Da
  • Monoisotopic mass246.100449 Da
  • ChemSpider ID230704

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

1-(4-Morpholinylmethyl)-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
1-(4-Morpholinylmethyl)-1H-indole-2,3-dione [ACD/IUPAC Name]
1-(4-Morpholinylméthyl)-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
1-(morpholin-4-ylmethyl)-1H-indole-2,3-dione
1-(MORPHOLINOMETHYL)-ISATIN
1H-Indole-2,3-dione, 1-(4-morpholinylmethyl)- [ACD/Index Name]
1-Morpholin-4-ylmethyl-1H-indole-2,3-dione
6532-16-7 [RN]
MFCD00022915
1-(morpholin-4-ylmethyl)benzo[d]azolidine-2,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655159 [DBID]
CBDivE_001131 [DBID]
NSC96601 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 407.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.0±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.12
    ACD/KOC (pH 5.5): 36.96
    ACD/LogD (pH 7.4): 0.40
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 39.46
    Polar Surface Area: 50 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 184.8±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) =  -0.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  414.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
        Subcooled liquid VP: 3.76E-006 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):  7150
           log Kow used: -0.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.86E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.076E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.90  (KowWin est)
      Log Kaw used:  -10.702  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.802
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2878
       Biowin2 (Non-Linear Model)     :   0.0308
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3373  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1840
       Biowin6 (MITI Non-Linear Model):   0.0579
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8997
     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):  0.000501 Pa (3.76E-006 mm Hg)
      Log Koa (Koawin est  ): 9.802
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00598 
           Octanol/air (Koa) model:  0.00156 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.178 
           Mackay model           :  0.324 
           Octanol/air (Koa) model:  0.111 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 187.7512 E-12 cm3/molecule-sec
          Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.684 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -0.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.891E+009  hours   (7.877E+007 days)
        Half-Life from Model Lake : 2.062E+010  hours   (8.593E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       8.71e-006       1.37         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 974 hr
    
    
    
    
                        

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