ChemSpider 2D Image | 2,3-Cresotaldehyde | C8H8O2

2,3-Cresotaldehyde

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID456019

More details:

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

1099377 [Beilstein]
2,3-Cresotaldehyde
2-Hydroxy-3-methylbenzaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-3-methylbenzaldehyde [ACD/IUPAC Name]
2-Hydroxy-3-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
3-Methylsalicylaldehyde
824-42-0 [RN]
Benzaldehyde, 2-hydroxy-3-methyl- [ACD/Index Name]
[23602-63-3] [RN]
[824-42-0] [RN]
More...

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

MFCD00040798 [DBID]
444553_ALDRICH [DBID]
69155_FLUKA [DBID]
c0718 [DBID]
C14087 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1316 (estimated with error: 89) NIST Spectra mainlib_72528

    • Retention Index (Normal Alkane):

      1164 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 824420; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1125 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 824420; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Ho, C.-T., Volatile compounds generated from thermal reaction of methionine and methionine sulfoxide with or without glucose, J. Agric. Food Chem., 43, 1995, 1641-1646.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 207.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 82.3±14.4 °C
Index of Refraction: 1.602
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.45
ACD/KOC (pH 5.5): 312.32
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.96
ACD/KOC (pH 7.4): 290.54
Polar Surface Area: 37 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 115.8±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00377  (Modified Grain method)
    Subcooled liquid VP: 0.00753 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):  2175
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   3.70E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1378
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8488
   Biowin6 (MITI Non-Linear Model):   0.9238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3813
 Ready Biodegradability Prediction:   YES

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 Pa (0.00753 mm Hg)
  Log Koa (Koawin est  ): 6.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-006 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  8.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6076 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.193 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  89.31
      Log Koc:  1.951 

 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 = 1.267 (BCF = 18.48)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      353.3  hours   (14.72 days)
    Half-Life from Model Lake :       3952  hours   (164.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.802           8.39         1000       
   Water     27              360          1000       
   Soil      72              720          1000       
   Sediment  0.204           3.24e+003    0          
     Persistence Time: 450 hr

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