ChemSpider 2D Image | 4-Methylbenzoic anhydride | C16H14O3

4-Methylbenzoic anhydride

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID122939

More details:






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

4-Methylbenzoesäureanhydrid [German] [ACD/IUPAC Name]
4-Methylbenzoic anhydride [ACD/IUPAC Name]
Anhydride 4-méthylbenzoïque [French] [ACD/IUPAC Name]
(4-methylbenzoyl) 4-methylbenzoate
[13222-85-0] [RN]
13222-85-0 [RN]
2-(Thiophen-2-ylmethylene)hydrazinecarbothioamide
4-methylbenzene-1-carboxylic anhydride
4-METHYLBENZENE-1-CARBOXYLICANHYDRIDE
4-Methylbenzoic acid anhydride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 411.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 196.0±22.9 °C
Index of Refraction: 1.577
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 151.00
ACD/KOC (pH 5.5): 1262.75
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.00
ACD/KOC (pH 7.4): 1262.75
Polar Surface Area: 43 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 219.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000371 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):  26.49
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -4.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7358
   Biowin2 (Non-Linear Model)     :   0.6346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1043
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 7.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  9.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.00076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5525 E-12 cm3/molecule-sec
      Half-Life =     1.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1097
      Log Koc:  3.040 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.218E+003  L/mol-sec
  Kb Half-Life at pH 8:       3.589  minutes
  Kb Half-Life at pH 7:      35.893  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.939 (BCF = 86.92)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      550.8  hours   (22.95 days)
    Half-Life from Model Lake :       6143  hours   (255.9 days)

 Removal In Wastewater Treatment:
    Total removal:              11.62  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.82            26.9         1000       
   Water     17.8            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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