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ChemSpider 2D Image | 2,5-Dimethoxy-3,6-dimethylbenzaldehyde | C11H14O3

2,5-Dimethoxy-3,6-dimethylbenzaldehyde

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID11446004

More details:





Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,5-Dimethoxy-3,6-dimethylbenzaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethoxy-3,6-dimethylbenzaldehyde [ACD/IUPAC Name]
2,5-Diméthoxy-3,6-diméthylbenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,5-dimethoxy-3,6-dimethyl- [ACD/Index Name]
104129-40-0 [RN]
MFCD24674065

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

Density: 1.1±0.0 g/cm3
Boiling Point: 318.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 56.0±0.0 kJ/mol
Flash Point: 137.5±0.0 °C
Index of Refraction: 1.529
Molar Refractivity: 56.0±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.51
ACD/KOC (pH 5.5): 1480.08
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.51
ACD/KOC (pH 7.4): 1480.08
Polar Surface Area: 36 Å2
Polarizability: 22.2±0.0 10-24cm3
Surface Tension: 34.7±0.0 dyne/cm
Molar Volume: 181.7±0.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00321 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):  137
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-008  atm-m3/mole
   Group Method:   2.13E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -5.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3129
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0281
   Biowin6 (MITI Non-Linear Model):   0.9561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3166
 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):  0.428 Pa (0.00321 mm Hg)
  Log Koa (Koawin est  ): 8.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-006 
       Octanol/air (Koa) model:  9.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000253 
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.00777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0032 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.15
      Log Koc:  1.674 

 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 = 1.584 (BCF = 38.4)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      39.73  hours   (1.655 days)
    Half-Life from Model Lake :      550.3  hours   (22.93 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.275           5.24         1000       
   Water     18.6            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.396           8.1e+003     0          
     Persistence Time: 970 hr




                    

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