ChemSpider 2D Image | syringaldehyde acetate | C11H12O5

syringaldehyde acetate

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID599669

More details:

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

4-ACETOXY-3,5-DIMETHOXYBENZALDEHYDE
4-Formyl-2,6-dimethoxyphenyl acetate [ACD/IUPAC Name]
4-Formyl-2,6-dimethoxyphenyl-acetat [German] [ACD/IUPAC Name]
53669-33-3 [RN]
Acétate de 4-formyl-2,6-diméthoxyphényle [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(acetyloxy)-3,5-dimethoxy- [ACD/Index Name]
syringaldehyde acetate
(4-formyl-2,6-dimethoxyphenyl) acetate
[53669-33-3] [RN]
4-acetoxy-3,5-dimethoxy benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00016604 [DBID]
387746_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00056855 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 307.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 152.4±15.9 °C
Index of Refraction: 1.530
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.12
ACD/KOC (pH 5.5): 182.41
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.12
ACD/KOC (pH 7.4): 182.41
Polar Surface Area: 62 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 186.7±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.00058 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):  1820
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2694.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3634
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7500  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2084
   Biowin6 (MITI Non-Linear Model):   0.9850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0570
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0773 Pa (0.00058 mm Hg)
  Log Koa (Koawin est  ): 9.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  0.000313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9361 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (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 :  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 = 0.431 (BCF = 2.698)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+006  hours   (6.465E+004 days)
    Half-Life from Model Lake : 1.693E+007  hours   (7.053E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0063          2.4          1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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