ChemSpider 2D Image | METHYLPHTHALIC ANHYDRIDE | C9H6O3

METHYLPHTHALIC ANHYDRIDE

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID88955

More details:

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

1,3-Isobenzofurandione, 4-methyl- [ACD/Index Name]
1,3-Isobenzofurandione, methyl-
3-Methyl phthalic anhydride
3-Methylphthalic Anhydride
4792-30-7 [RN]
4-methyl-1,3-dihydro-2-benzofuran-1,3-dione
4-Methyl-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
4-Methyl-2-benzofuran-1,3-dione [ACD/IUPAC Name]
4-Méthyl-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
METHYLPHTHALIC ANHYDRIDE
More...

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

CCRIS 4693 [DBID]
MFCD00047316 [DBID]
NSC 61875 [DBID]
NSC61875 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B22864
      36/37/38 Alfa Aesar B22864
      H315-H319-H335 Alfa Aesar B22864
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22864
      Warning Alfa Aesar B22864
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22864
  • Gas Chromatography

    • Retention Index (Kovats):

      1557 (estimated with error: 89) NIST Spectra mainlib_236487, replib_73624

    • Retention Index (Lee):

      241.23 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 4792307; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1396.2 (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: 0.5 min; CAS no: 4792307; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 315.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 153.3±19.2 °C
Index of Refraction: 1.597
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.19
ACD/KOC (pH 5.5): 196.06
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.19
ACD/KOC (pH 7.4): 196.06
Polar Surface Area: 43 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 118.8±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    Subcooled liquid VP: 0.0095 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):  390.2
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8157.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.7830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2959
   Biowin6 (MITI Non-Linear Model):   0.1843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  1.27 Pa (0.0095 mm Hg)
  Log Koa (Koawin est  ): 6.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-006 
       Octanol/air (Koa) model:  3.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.55E-005 
       Mackay model           :  0.000189 
       Octanol/air (Koa) model:  2.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0919 E-12 cm3/molecule-sec
      Half-Life =     5.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.92
      Log Koc:  1.253 

 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 = 1.314 (BCF = 20.63)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.8  hours   (4.492 days)
    Half-Life from Model Lake :       1283  hours   (53.45 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.37  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.45            123          1000       
   Water     25.7            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 472 hr

Click to predict properties on the Chemicalize site


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