ChemSpider 2D Image | 5-Formyl-3-methoxy-1,2-phenylene diacetate | C12H12O6

5-Formyl-3-methoxy-1,2-phenylene diacetate

  • Molecular FormulaC12H12O6
  • Average mass252.220 Da
  • Monoisotopic mass252.063385 Da
  • ChemSpider ID2058375

More details:

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

5-Formyl-3-methoxy-1,2-phenylen-diacetat [German] [ACD/IUPAC Name]
5-Formyl-3-methoxy-1,2-phenylene diacetate [ACD/IUPAC Name]
ACETIC ACID 2-ACETOXY-5-FORMYL-3-METHOXY-PHENYL ESTER
Benzaldehyde, 3,4-bis(acetyloxy)-5-methoxy- [ACD/Index Name]
Diacétate de 5-formyl-3-méthoxy-1,2-phénylène [French] [ACD/IUPAC Name]
MFCD01313752 [MDL number]
2-(acetyloxy)-4-formyl-6-methoxyphenyl acetate
2-(acetyloxy)-5-formyl-3-methoxyphenyl acetate
65841-02-3 [RN]

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

ZINC02574686 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 375.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 166.9±27.9 °C
Index of Refraction: 1.535
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.20
ACD/KOC (pH 5.5): 128.54
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.20
ACD/KOC (pH 7.4): 128.54
Polar Surface Area: 79 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 200.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000217  (Modified Grain method)
    Subcooled liquid VP: 0.000339 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):  870.8
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7233.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.270E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -8.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3924
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8864  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2735
   Biowin6 (MITI Non-Linear Model):   0.9890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0508
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 9.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0546 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00384 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.832E+000  L/mol-sec
  Kb Half-Life at pH 8:      19.581  hours  
  Kb Half-Life at pH 7:       8.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.582 (BCF = 3.818)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.086E+006  hours   (3.369E+005 days)
    Half-Life from Model Lake : 8.821E+007  hours   (3.675E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00234         9.85         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 669 hr

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