ChemSpider 2D Image | 2,3-Dimethoxybenzaldehyde | C9H10O3

2,3-Dimethoxybenzaldehyde

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID59950

More details:

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

2,3-Dimethoxybenzaldehyd [German] [ACD/IUPAC Name]
2,3-Dimethoxybenzaldehyde [ACD/IUPAC Name]
2,3-Diméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
201-677-7 [EINECS]
86-51-1 [RN]
Benzaldehyde, 2,3-dimethoxy- [ACD/Index Name]
"2,3-DIMETHOXYBENZALDEHYDE"|"2,3-DIMETHOXYBENZALDEHYDE"
105258-77-3 [RN]
2, 3-Dimethoxybenzaldehyde
2,3-bis(trideuteriomethoxy)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8ALP3SY00L [DBID]
MFCD00003309 [DBID]
38610_FLUKA [DBID]
AI3-00141 [DBID]
CCRIS 4693 [DBID]
D130206_ALDRICH [DBID]
NSC 403661 [DBID]
NSC403661 [DBID]
NSC51953 [DBID]
NSC6314 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1360 (estimated with error: 89) NIST Spectra mainlib_352860, replib_6304, replib_229175

    • Retention Index (Linear):

      1391.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 86511; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1362 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 86511; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 266.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 105.8±8.2 °C
Index of Refraction: 1.534
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.14
ACD/KOC (pH 5.5): 127.61
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.14
ACD/KOC (pH 7.4): 127.61
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 149.1±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    Subcooled liquid VP: 0.0174 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):  4461
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1778.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-008  atm-m3/mole
   Group Method:   1.86E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -5.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2169
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0451
   Biowin6 (MITI Non-Linear Model):   0.9712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8692
 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):  2.32 Pa (0.0174 mm Hg)
  Log Koa (Koawin est  ): 7.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  2.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9722 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.25
      Log Koc:  1.237 

 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 = 0.344 (BCF = 2.205)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.89  hours   (1.746 days)
    Half-Life from Model Lake :      565.1  hours   (23.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                1.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.938           9.18         1000       
   Water     44.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 557 hr

Click to predict properties on the Chemicalize site


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