ChemSpider 2D Image | 4-Formyl-2-methylbenzoate | C9H7O3

4-Formyl-2-methylbenzoate

  • Molecular FormulaC9H7O3
  • Average mass163.151 Da
  • Monoisotopic mass163.040070 Da
  • ChemSpider ID14016518

  • Charge - Charge

More details:

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

4-Formyl-2-methylbenzoat [German] [ACD/IUPAC Name]
4-Formyl-2-methylbenzoate [ACD/IUPAC Name]
4-Formyl-2-méthylbenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 4-formyl-2-methyl-, ion(1-) [ACD/Index Name]
4-(Methoxycarbonyl)benzaldehyde
4-Carbomethoxybenzaldehyde
4-formyl benzoic acid methyl ester
Methyl benzaldehyde-4-carboxylate
Methyl p-formylbenzoate
methyl terephthaldehyde
More...

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

Density:
Boiling Point: 336.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 171.5±21.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000683 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):  1914
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7639.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-010  atm-m3/mole
   Group Method:   2.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -7.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1856
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8717  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0782
   Biowin6 (MITI Non-Linear Model):   0.9745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5662
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0911 Pa (0.000683 mm Hg)
  Log Koa (Koawin est  ): 9.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.0923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4900 E-12 cm3/molecule-sec
      Half-Life =     0.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.93E+006  hours   (1.221E+005 days)
    Half-Life from Model Lake : 3.197E+007  hours   (1.332E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00507         13.9         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0734          3.24e+003    0          
     Persistence Time: 685 hr

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