ChemSpider 2D Image | 4-Methoxy-2,3,6-trimethylbenzaldehyde | C11H14O2

4-Methoxy-2,3,6-trimethylbenzaldehyde

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID719921

More details:






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

259-117-2 [EINECS]
4-Methoxy-2,3,6-trimethylbenzaldehyd [German] [ACD/IUPAC Name]
4-Methoxy-2,3,6-trimethylbenzaldehyde [ACD/IUPAC Name]
4-METHOXY-2,3,6-TRIMETHYL-BENZALDEHYDE
4-Méthoxy-2,3,6-triméthylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-2,3,6-trimethyl- [ACD/Index Name]
1216683-89-4 [RN]
2,3,6-trimethyl-p-anisaldehyde
4-Methoxy-2,3,6-Trimethyl Benzaldehyde
4-Methoxy-2,3,6-trimethylbenzaldehyde-d3
More...

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

BAS 00293108 [DBID]
MFCD00456729 [DBID]
ZINC00342519 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 133.4±20.1 °C
Index of Refraction: 1.535
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.43
ACD/KOC (pH 5.5): 738.96
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.43
ACD/KOC (pH 7.4): 738.96
Polar Surface Area: 26 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 173.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00328  (Modified Grain method)
    Subcooled liquid VP: 0.00757 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):  65.72
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9215
   Biowin6 (MITI Non-Linear Model):   0.9247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1537
 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):  1.01 Pa (0.00757 mm Hg)
  Log Koa (Koawin est  ): 7.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2772 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.3
      Log Koc:  2.031 

 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 = 1.943 (BCF = 87.78)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.18  hours   (1.216 days)
    Half-Life from Model Lake :      430.3  hours   (17.93 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.28  percent
    Total to Air:                1.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.172           3.32         1000       
   Water     16.6            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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