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ChemSpider 2D Image | CU8460000 | C10H12O4

CU8460000

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID19331

More details:






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

2,4,5-Trimethoxy benzaldehyde
2,4,5-Trimethoxybenzaldehyd [German] [ACD/IUPAC Name]
2,4,5-Trimethoxybenzaldehyde [ACD/IUPAC Name]
2,4,5-Triméthoxybenzaldéhyde [French] [ACD/IUPAC Name]
2,4,5-Trimethoxybenzolcarbaldehyd
2,4,5-TRIMETHOXYLBENZALDEHYDE
224-713-3 [EINECS]
4460-86-0 [RN]
Asaronaldehyde
ASARYLALDEHYDE
More...

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

MFCD00003312 [DBID]
NDU8J2Q00D [DBID]
132152_ALDRICH [DBID]
92133_FLUKA [DBID]
AI3-36671 [DBID]
AP-065/41884113 [DBID]
BRN 1951403 [DBID]
CCRIS 1296 [DBID]
CCRIS 4693 [DBID]
HSDB 4502 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29391]
    • Safety:

      20/21/22 Novochemy [NC-29391]
      20/21/36/37/39 Novochemy [NC-29391]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22792
      GHS07; GHS09 Novochemy [NC-29391]
      H332; H403 Novochemy [NC-29391]
      Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-X1, 59937
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-29391]
      P261; P262 Biosynth Q-100162
      R22 Novochemy [NC-29391]
      Warning Novochemy [NC-29391]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22792
      Xn Abblis Chemicals AB1004251
    • Target Organs:

      COX inhibitor TargetMol T2826
    • Chemical Class:

      aromatic Microsource [00200208]
    • Drug Status:

      experimental Microsource [00200208]
    • Compound Source:

      Daucus carota, Acorus calamus, Asarum europaeum Microsource [00200208]
    • Bio Activity:

      COX-2 TargetMol T2826
      Neuroscience TargetMol T2826
  • Gas Chromatography
    • Retention Index (Kovats):

      1549 (estimated with error: 89) NIST Spectra mainlib_237823, replib_286860, replib_70408, replib_291024, replib_357121, replib_379270
    • Retention Index (Normal Alkane):

      1620 (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: 4460860; 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
      2233 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 4460860; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chen, C.-C.; Chyau, C.-C.; Hseu, TY.-H., Production of a COX-2 inhibitor, 2,4,5-trimethoxybenzaldehyde, with submerged cultured Antrodia camphorata, Lett. Appl. Microbiol., 44, 2007, 387-392.) 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: 334.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 149.0±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: 1.62
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.00
ACD/KOC (pH 5.5): 154.22
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 8.00
ACD/KOC (pH 7.4): 154.22
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) =  1.44

 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):  2716
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  987.91 mg/L

 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]:  1.074E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.384
      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  ): 8.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  5.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000261 
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.00473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9222 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.477 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 = 0.406 (BCF = 2.546)
       log Kow used: 1.44 (estimated)

 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:               2.78  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.305           2.95         1000       
   Water     43              900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 580 hr




                    

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