ChemSpider 2D Image | 5-Aminophthalide | C8H7NO2

5-Aminophthalide

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID629076

More details:






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

1(3H)-Isobenzofuranone, 5-amino- [ACD/Index Name]
265-731-1 [EINECS]
5-Amino-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
5-Amino-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
5-Amino-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
5-Aminophthalide
65399-05-5 [RN]
[65399-05-5] [RN]
5-Amino-1(3H)-isobenzofuranone
5-amino-1,3-dihydro-2-benzofuran-1-one
More...

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

MFCD00778315 [DBID]
AE-641/30105045 [DBID]
BAS 06910978 [DBID]
CCRIS 4693 [DBID]
ZINC00122281 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 438.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 261.8±26.3 °C
    Index of Refraction: 1.656
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.21
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 5.19
    ACD/KOC (pH 5.5): 113.06
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 5.19
    ACD/KOC (pH 7.4): 113.10
    Polar Surface Area: 52 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 108.3±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) =  0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  325.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
        Subcooled liquid VP: 0.000504 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):  5.24e+004
           log Kow used: 0.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3444.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-009  atm-m3/mole
       Group Method:   4.35E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.007E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.19  (KowWin est)
      Log Kaw used:  -6.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.925
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6170
       Biowin2 (Non-Linear Model)     :   0.9554
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8748  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7531  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4234
       Biowin6 (MITI Non-Linear Model):   0.4196
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4365
     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):  0.0672 Pa (0.000504 mm Hg)
      Log Koa (Koawin est  ): 6.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.46E-005 
           Octanol/air (Koa) model:  2.07E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00161 
           Mackay model           :  0.00356 
           Octanol/air (Koa) model:  0.000165 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.4253 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.468 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.89
          Log Koc:  1.340 
    
     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: 0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.644E+006  hours   (6.849E+004 days)
        Half-Life from Model Lake : 1.793E+007  hours   (7.472E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00992         2.94         1000       
       Water     38.4            360          1000       
       Soil      61.5            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 575 hr
    
    
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  0.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  325.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
        Subcooled liquid VP: 0.000504 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):  5.24e+004
           log Kow used: 0.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3444.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-009  atm-m3/mole
       Group Method:   4.35E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.007E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.19  (KowWin est)
      Log Kaw used:  -6.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.925
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6170
       Biowin2 (Non-Linear Model)     :   0.9554
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8748  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7531  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4234
       Biowin6 (MITI Non-Linear Model):   0.4196
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4365
     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):  0.0672 Pa (0.000504 mm Hg)
      Log Koa (Koawin est  ): 6.925
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.46E-005 
           Octanol/air (Koa) model:  2.07E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00161 
           Mackay model           :  0.00356 
           Octanol/air (Koa) model:  0.000165 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.4253 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.468 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.89
          Log Koc:  1.340 
    
     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: 0.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.644E+006  hours   (6.849E+004 days)
        Half-Life from Model Lake : 1.793E+007  hours   (7.472E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.00992         2.94         1000       
       Water     38.4            360          1000       
       Soil      61.5            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 575 hr
    
    
    
    
                        

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