ChemSpider 2D Image | 3,4-Diethoxybenzaldehyde | C11H14O3

3,4-Diethoxybenzaldehyde

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID67412

More details:

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

2029-94-9 [RN]
217-979-7 [EINECS]
2617419 [Beilstein]
3,4-Diethoxybenzaldehyd [German] [ACD/IUPAC Name]
3,4-Diethoxybenzaldehyde [ACD/IUPAC Name]
3,4-Diéthoxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4-diethoxy- [ACD/Index Name]
VHR CO2 DO2 [WLN]
[2029-94-9] [RN]
OR-0753

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

1BI625Z66I [DBID]
MFCD00016607 [DBID]
564929_ALDRICH [DBID]
A1995/0083803 [DBID]
AI3-02069 [DBID]
NSC 6331 [DBID]
NSC6331 [DBID]
UNII:1BI625Z66I [DBID]
ZINC00078257 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 129.0±8.8 °C
Index of Refraction: 1.523
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.11
ACD/KOC (pH 5.5): 265.65
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.11
ACD/KOC (pH 7.4): 265.65
Polar Surface Area: 36 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 182.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00563  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  22 deg C
    BP  (exp database):  279 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  472.2
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-008  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.047E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -5.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2035
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0605
   Biowin6 (MITI Non-Linear Model):   0.9725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9212
 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):  0.788 Pa (0.00591 mm Hg)
  Log Koa (Koawin est  ): 7.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-006 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000304 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6598 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.48
      Log Koc:  1.760 

 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 = 1.100 (BCF = 12.58)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.56  hours   (1.065 days)
    Half-Life from Model Lake :      395.7  hours   (16.49 days)

 Removal In Wastewater Treatment:
    Total removal:               4.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                1.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.482           6.64         1000       
   Water     24.2            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 788 hr

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