ChemSpider 2D Image | 3,5-Dimethoxy-4-methylbenzaldehyde | C10H12O3

3,5-Dimethoxy-4-methylbenzaldehyde

  • Molecular FormulaC10H12O3
  • Average mass180.201 Da
  • Monoisotopic mass180.078644 Da
  • ChemSpider ID9270360

More details:

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

3,5-Dimethoxy-4-methylbenzaldehyd [German] [ACD/IUPAC Name]
3,5-Dimethoxy-4-methylbenzaldehyde [ACD/IUPAC Name]
3,5-Diméthoxy-4-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dimethoxy-4-methyl- [ACD/Index Name]
1011-27-4 [RN]
MFCD12025247

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 294.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 122.7±12.4 °C
    Index of Refraction: 1.531
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.05
    ACD/KOC (pH 5.5): 368.75
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.05
    ACD/KOC (pH 7.4): 368.75
    Polar Surface Area: 36 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 165.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00322  (Modified Grain method)
    Subcooled liquid VP: 0.00733 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):  471.8
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-008  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.618E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -5.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2649
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0366
   Biowin6 (MITI Non-Linear Model):   0.9644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5929
 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):  0.977 Pa (0.00733 mm Hg)
  Log Koa (Koawin est  ): 8.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-006 
       Octanol/air (Koa) model:  3.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000246 
       Octanol/air (Koa) model:  0.00243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.1351 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.94
      Log Koc:  1.446 

 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 = 1.163 (BCF = 14.55)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.87  hours   (1.703 days)
    Half-Life from Model Lake :      558.4  hours   (23.27 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.77  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           1.55         1000       
   Water     23.5            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 846 hr

    Click to predict properties on the Chemicalize site


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