ChemSpider 2D Image | 3,4,5-Trimethoxybenzaldehyde | C10H12O4

3,4,5-Trimethoxybenzaldehyde

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID6597

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

3,4,5-Trimethoxybenzaldehyd [German] [ACD/IUPAC Name]
3,4,5-Trimethoxybenzaldehyde [ACD/IUPAC Name]
3,4,5-Triméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3,4,5-Trimethoxybenzolcarbaldehyd
86-81-7 [RN]
Benzaldehyde, 3,4,5-trimethoxy- [ACD/Index Name]
[86-81-7]
201-701-6 [EINECS]
3,4,5-TRIMETHOXY BENZALDEHYDE
3,4,5-Trimethoxy-benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

92140_FLUKA [DBID]
AI3-36673 [DBID]
AIDS017928 [DBID]
AIDS-017928 [DBID]
BRN 0395163 [DBID]
MFCD00003364 [DBID]
NSC 16692 [DBID]
NSC16692 [DBID]
T68403_ALDRICH [DBID]
ZINC02504375 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15038
      IRRITANT Matrix Scientific 081576
      Irritant SynQuest 2615-1-Z2, 67026
      R36/37/38 SynQuest 2615-1-Z2
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2615-1-Z2
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15038
  • Gas Chromatography
    • Retention Index (Kovats):

      1549 (estimated with error: 89) NIST Spectra mainlib_232286, replib_8698, replib_98640, replib_248107, replib_379305
      1608 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>3C/min =>160C =>10C/min =>200C; CAS no: 86817; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Alissandrakis E.; Tarantilis P.A.; Harizanis P.C.; Polissiou M., Comparison of the volatile composition in thyme honeys from several origins in Greece, J. Agric. Food Chem., 55, 2007, 8152-8157.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1621 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; Start time: 5 min; CAS no: 86817; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Suarez, A.I.; Vasquez, L.J.; Manzano, M.A.; Compagnone, R.S., Essential oil composition of Croton cuneatus and Croton malambo growing in Venezuela, Flavour Fragr. J., 20, 2005, 611-614.) NIST Spectra nist ri
      2539 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(4min) => 10C/min =>230C(10min) =>10C/min=>250C; CAS no: 86817; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Piasenzotto, L.; Gracco, L.; Conte, L., Solid phase microextraction (SPME) applied to honey quality control, J. Sci. Food Agric., 83, 2003, 1037-1044.) NIST Spectra nist ri
    • Retention Index (Linear):

      1551 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 86817; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 136.8±26.5 °C
Index of Refraction: 1.525
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.56
ACD/KOC (pH 5.5): 118.87
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 118.87
Polar Surface Area: 45 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 173.1±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) =  1.22
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Jin,LJ et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00311 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):  2974
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1490 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  987.91 mg/L
    Wat Sol (Exper. database match) =  1490.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.809E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3345
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1432
   Biowin6 (MITI Non-Linear Model):   0.9796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0631
 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):  0.415 Pa (0.00311 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000261 
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.00422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4211 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.98
      Log Koc:  1.732 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      55.74  hours   (2.323 days)
    Half-Life from Model Lake :      725.5  hours   (30.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.08         1000       
   Water     44              900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 570 hr




                    

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