ChemSpider 2D Image | p-Acetoxybenzaldehyde | C9H8O3

p-Acetoxybenzaldehyde

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID63332

More details:






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

4-Formylphenyl acetate [ACD/IUPAC Name]
4-Formylphenyl-acetat [German] [ACD/IUPAC Name]
878-00-2 [RN]
Acétate de 4-formylphényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4- (acetyloxy)-
Benzaldehyde, 4-(acetyloxy)- [ACD/Index Name]
Benzaldehyde, p-hydroxy-, acetate
p-Acetoxybenzaldehyde
p-Formylphenyl Acetate
p-Hydroxybenzaldehyde acetate
More...

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

242608_ALDRICH [DBID]
AI3-31884 [DBID]
MFCD00003384 [DBID]
NSC 40537 [DBID]
NSC40537 [DBID]
ZINC01672089 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1362 (estimated with error: 89) NIST Spectra mainlib_118369, replib_238049, replib_107477
    • Retention Index (Lee):

      228.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 878002; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
    • Retention Index (Linear):

      1294 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 878002; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.4±22.7 °C
Index of Refraction: 1.552
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.67
ACD/KOC (pH 5.5): 163.30
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.67
ACD/KOC (pH 7.4): 163.30
Polar Surface Area: 43 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 138.7±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) =  1.31

 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):  5012
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8909.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.654E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.489
      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  ): 6.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  7.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  6.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6466 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.273 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    :  14.31
      Log Koc:  1.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.633E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.731  days   
  Kb Half-Life at pH 7:      17.313  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.306 (BCF = 2.025)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4632  hours   (193 days)
    Half-Life from Model Lake : 5.064E+004  hours   (2110 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.11            14.5         1000       
   Water     37.7            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 429 hr




                    

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