ChemSpider 2D Image | 5-Methoxyisoindoline | C9H11NO

5-Methoxyisoindoline

  • Molecular FormulaC9H11NO
  • Average mass149.190 Da
  • Monoisotopic mass149.084061 Da
  • ChemSpider ID10754535

More details:

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

127168-88-1 [RN]
1H-Isoindole, 2,3-dihydro-5-methoxy- [ACD/Index Name]
5-Methoxyisoindolin [German] [ACD/IUPAC Name]
5-Methoxyisoindoline [ACD/IUPAC Name]
5-Méthoxyisoindoline [French] [ACD/IUPAC Name]
8830521 [Beilstein]
T56 CMT&J GO1 [WLN]
[127168-88-1] [RN]
1159822-61-3 [RN]
1H-Pyrazolo[4,3-b]pyridine-3-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 254.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 95.3±16.8 °C
    Index of Refraction: 1.546
    Molar Refractivity: 43.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): -1.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 21 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 138.6±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0271 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):  3.626e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.958E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -5.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9623
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4105
   Biowin6 (MITI Non-Linear Model):   0.3515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8109
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 7.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  7.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  0.0006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0478 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.2
      Log Koc:  2.602 

 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 = 0.501 (BCF = 3.17)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.458E+004  hours   (1024 days)
    Half-Life from Model Lake : 2.682E+005  hours   (1.118E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.164           1.83         1000       
   Water     34.9            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 438 hr

    Click to predict properties on the Chemicalize site


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