1,2,4-Trimethoxybenzene

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

51-53 °C Oakwood [174000]

Experimental Boiling Point:

Experimental Flash Point:

113 °C Oakwood 003066
Experimental Refraction Index:

1.533 Alfa Aesar A10483

1.533 Sigma-Aldrich ALDRICH-T68802

Experimental Density:

Miscellaneous
- Appearance:
  
  clear light yellow to yellow-brown liquid Indofine [CS-944]
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10483

Gas Chromatography

Retention Index (Kovats):

1248 (estimated with error: 68) NIST Spectra mainlib_118292, replib_108121, replib_185150, replib_236239

Retention Index (Normal Alkane):

1374 (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: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 135773; Active phase: CP Sil 8 CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, Z.-G.; Lee, M.-R.; Shen, D.-L., Analysis of volatile compounds emitted from fresh Syringa oblata flowers in different florescence by headspace solid-phase microextraction-gas chromatography-mass spectrometry, Anal. Chim. Acta., 576, 2006, 43-49.) NIST Spectra nist ri

1349.4 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 135773; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri

1358.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 135773; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

1372.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50 0C (2 min) ^ 7 0C/min -> 140 0C ^ 17.5 0C/min -> 260 0C; CAS no: 135773; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Volatile methoxybenzene compounds in grains with off-odors, J. Agric. Food Chem., 48, 2000, 4279-4289.) NIST Spectra nist ri

2095 (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: 70 C; End T: 210 C; CAS no: 135773; Active phase: PEG-20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Awano, K.; Honda, T.; Ogawa, T.; Suzuki, S.; Matsunaga, Y., Volatile components of Phalaenopsis schilleriana Rehb. f., Flavour Fragr. J., 12, 1997, 341-344.) NIST Spectra nist ri

Retention Index (Linear):

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

Density:	1.0±0.1 g/cm³
Boiling Point:	247.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization:	46.5±3.0 kJ/mol
Flash Point:	77.9±19.1 °C
Index of Refraction:	1.485
Molar Refractivity:	46.3±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.80
ACD/LogD (pH 5.5):	1.66
ACD/BCF (pH 5.5):	10.73
ACD/KOC (pH 5.5):	190.24
ACD/LogD (pH 7.4):	1.66
ACD/BCF (pH 7.4):	10.73
ACD/KOC (pH 7.4):	190.24
Polar Surface Area:	28 Å²
Polarizability:	18.4±0.5 10^-24cm³
Surface Tension:	29.8±3.0 dyne/cm
Molar Volume:	161.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0623  (Modified Grain method)
    Subcooled liquid VP: 0.0675 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):  2135
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   2.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.458E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8233
   Biowin6 (MITI Non-Linear Model):   0.8866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8451
 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):  9 Pa (0.0675 mm Hg)
  Log Koa (Koawin est  ): 6.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  2.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  2.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.8
      Log Koc:  2.428 

 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 = 0.624 (BCF = 4.203)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.588  hours
    Half-Life from Model Lake :      126.1  hours   (5.253 days)

 Removal In Wastewater Treatment:
    Total removal:              54.03  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.12  percent
    Total to Air:               52.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             1.27         1000       
   Water     77.3            900          1000       
   Soil      21              1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 108 hr

Click to predict properties on the Chemicalize site

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Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Experimental Density:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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