ChemSpider 2D Image | Methyl 4-formylbenzoate | C9H8O3

Methyl 4-formylbenzoate

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID14559

More details:

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

1571-08-0 [RN]
216-385-5 [EINECS]
4-Formylbenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-formyl-, methyl ester [ACD/Index Name]
Methyl 4-formylbenzoate [ACD/IUPAC Name]
Methyl benzaldehyde-4-carboxylate
METHYL PARA-FORMYLBENZOATE
Methyl Terephthalaldehydate
Methyl-4-formylbenzoat [German] [ACD/IUPAC Name]
methyl-4-formylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006950 [DBID]
NH766742VV [DBID]
244740_ALDRICH [DBID]
CCRIS 4693 [DBID]
CCRIS 6063 [DBID]
HSDB 5842 [DBID]
MFCD07613591 [DBID]
NCGC00091198-01 [DBID]
NSC 28459 [DBID]
NSC28459 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 265.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 122.5±22.7 °C
Index of Refraction: 1.558
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.31
ACD/KOC (pH 5.5): 245.41
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.31
ACD/KOC (pH 7.4): 245.41
Polar Surface Area: 43 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 139.0±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0108  (Modified Grain method)
    Subcooled liquid VP: 0.0148 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):  3136
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-008  atm-m3/mole
   Group Method:   9.52E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.439E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -5.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1282
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9989  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0122
   Biowin6 (MITI Non-Linear Model):   0.9700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6692
 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):  1.97 Pa (0.0148 mm Hg)
  Log Koa (Koawin est  ): 7.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  2.46E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4133 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.356E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.905  days   
  Kb Half-Life at pH 7:     239.046  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.490 (BCF = 3.09)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7881  hours   (328.4 days)
    Half-Life from Model Lake : 8.608E+004  hours   (3587 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.869           14.7         1000       
   Water     33.5            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 475 hr

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