ChemSpider 2D Image | p-Diacetoxybenzene | C10H10O4

p-Diacetoxybenzene

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID64166

More details:






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

1,4-Benzenediol, diacetate [ACD/Index Name]
1,4-diacetoxybenzene
1,4-Phenylen-diacetat [German] [ACD/IUPAC Name]
1,4-Phenylene diacetate [ACD/IUPAC Name]
1,4-Phenylenediacetic acid
1205-91-0 [RN]
214-887-9 [EINECS]
benzene-1,4-diyl diacetate
Benzol-1,4-diyldiacetat
Diacétate de 1,4-phénylène [French] [ACD/IUPAC Name]
More...

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

18I4277Z6G [DBID]
276251_ALDRICH [DBID]
AI3-11162 [DBID]
EU-0066892 [DBID]
MFCD00004354 [DBID]
NSC 9277 [DBID]
NSC9277 [DBID]
UNII:18I4277Z6G [DBID]
UNII-18I4277Z6G [DBID]
ZINC00254933 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      120 °C TCI D1803
      121-123 °C (Literature) Indofine [020419]
      119-122 °C Alfa Aesar
      121 °C Jean-Claude Bradley Open Melting Point Dataset 508
      125 °C Jean-Claude Bradley Open Melting Point Dataset 14422
      123.5 °C Jean-Claude Bradley Open Melting Point Dataset 23651
      119-122 °C Alfa Aesar B20987
      121-123 °C (Literature) Indofine [020419] , [020419]
      123.5 °C Parchem – fine & specialty chemicals 35425
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B20987
      36/38 Alfa Aesar B20987
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20987
      H315-H319 Alfa Aesar B20987
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar B20987
      Warning Alfa Aesar B20987
      WARNING: Irritates skin and eyes Alfa Aesar B20987
  • Gas Chromatography
    • Retention Index (Kovats):

      1440 (estimated with error: 47) NIST Spectra mainlib_352774, replib_132990, replib_238749
    • Retention Index (Linear):

      1453.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1205910; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 282.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 138.6±21.0 °C
Index of Refraction: 1.506
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.76
ACD/KOC (pH 5.5): 164.54
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.76
ACD/KOC (pH 7.4): 164.54
Polar Surface Area: 53 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 164.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00296  (Modified Grain method)
    MP  (exp database):  123.5 deg C
    Subcooled liquid VP: 0.0282 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):  1192
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4197.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.345E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8556
   Biowin6 (MITI Non-Linear Model):   0.9114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  3.76 Pa (0.0282 mm Hg)
  Log Koa (Koawin est  ): 6.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-007 
       Octanol/air (Koa) model:  5.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-005 
       Mackay model           :  6.38E-005 
       Octanol/air (Koa) model:  4.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5614 E-12 cm3/molecule-sec
      Half-Life =     6.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.76
      Log Koc:  1.502 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.493E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.785  days   
  Kb Half-Life at pH 7:      17.854  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.737 (BCF = 5.461)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1047  hours   (43.64 days)
    Half-Life from Model Lake : 1.154E+004  hours   (481 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            164          1000       
   Water     30.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0939          3.24e+003    0          
     Persistence Time: 478 hr




                    

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