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ChemSpider 2D Image | TI5602700 | C9H7NO2

TI5602700

  • Molecular FormulaC9H7NO2
  • Average mass161.157 Da
  • Monoisotopic mass161.047684 Da
  • ChemSpider ID10603

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-methyl- [ACD/Index Name]
208-982-4 [EINECS]
2-Methyl-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-Methyl-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-Méthyl-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Methylisoindoline-1,3-dione
550-44-7 [RN]
MFCD00023063 [MDL number]
N-Methylphthalimide
T56 BVNVJ C1
More...

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

647UP45J2U [DBID]
407992_ALDRICH [DBID]
AE-848/00900046 [DBID]
AI3-01393 [DBID]
BRN 0124428 [DBID]
NSC 44059 [DBID]
NSC44059 [DBID]
UNII:647UP45J2U [DBID]
UNII-647UP45J2U [DBID]
ZINC00332671 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08991
  • Gas Chromatography

    • Retention Index (Kovats):

      1539 (estimated with error: 89) NIST Spectra mainlib_231934, replib_135469, replib_379741, replib_156532

    • Retention Index (Normal Alkane):

      1425 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 550447; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 117.4±11.1 °C
Index of Refraction: 1.607
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.41
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 135.41
Polar Surface Area: 37 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 122.6±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) =  1.51
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000329  (Modified Grain method)
    MP  (exp database):  134 deg C
    BP  (exp database):  286 deg C
    Subcooled liquid VP: 0.00409 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):  5144
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1221.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -6.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.6727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.1643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 7.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  5.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.000437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3068 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.75
      Log Koc:  1.138 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.318E+004  hours   (1383 days)
    Half-Life from Model Lake : 3.621E+005  hours   (1.509E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.376           15.7         1000       
   Water     33.5            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 550 hr

Click to predict properties on the Chemicalize site


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