ChemSpider 2D Image | 4-Formylbenzoic acid | C8H6O3

4-Formylbenzoic acid

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID11591

More details:






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

210-607-4 [EINECS]
4-Formylbenzoesäure [German] [ACD/IUPAC Name]
4-Formylbenzoic acid [ACD/IUPAC Name]
619-66-9 [RN]
Acide 4-formylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-formyl- [ACD/Index Name]
p-Carboxybenzaldehyde
p-Formylbenzoic acid
Terephthaldehydic acid
More...

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

UES4QRK36E [DBID]
124915_ALDRICH [DBID]
21873_FLUKA [DBID]
AIDS189650 [DBID]
AIDS-189650 [DBID]
BRN 0471734 [DBID]
CCRIS 4693 [DBID]
HSDB 5719 [DBID]
MFCD00006951 [DBID]
NCGC00091002-01 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 332.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 169.2±19.7 °C
Index of Refraction: 1.620
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.20
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 113.6±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) =  1.59
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Da,YZ et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-006  (Modified Grain method)
    MP  (exp database):  247 deg C
    Subcooled liquid VP: 0.00143 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):  2379
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5168.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-010  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -7.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1376
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0867
   Biowin6 (MITI Non-Linear Model):   0.9794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8425
 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):  0.191 Pa (0.00143 mm Hg)
  Log Koa (Koawin est  ): 9.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000568 
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.0928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7642 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000913 (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: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.002E+006  hours   (1.251E+005 days)
    Half-Life from Model Lake : 3.274E+007  hours   (1.364E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00496         14.5         1000       
   Water     25.7            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.0725          3.24e+003    0          
     Persistence Time: 680 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form