ChemSpider 2D Image | 3,4-Dimethoxybenzyl alcohol | C9H12O3

3,4-Dimethoxybenzyl alcohol

  • Molecular FormulaC9H12O3
  • Average mass168.190 Da
  • Monoisotopic mass168.078644 Da
  • ChemSpider ID6851

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3,4-Dimethoxybenzyl alcohol
(3,4-Dimethoxyphenyl)methanol [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
(3,4-Diméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
3,4-Diamethoxybenzyl Methanol
3,4-DIMETHOXYPHENYLMETHYL ALCOHOL
93-03-8 [RN]
Benzenemethanol, 3,4-dimethoxy- [ACD/Index Name]
benzyl alcohol, 3,4-dimethoxy-
Veratrole alcohol [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38700_FLUKA [DBID]
AI3-24181 [DBID]
D133000_ALDRICH [DBID]
MFCD00004638 [DBID]
NSC 6317 [DBID]
NSC6317 [DBID]
ZINC00388569 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13396
  • Gas Chromatography
    • Retention Index (Kovats):

      1415 (estimated with error: 89) NIST Spectra mainlib_232097, replib_333353, replib_6495, replib_157767
    • Retention Index (Normal Alkane):

      1449 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 93038; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1450 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 93038; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      2669 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 93038; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
    • Retention Index (Linear):

      1456.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 93038; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1506.2 (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: 93038; 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., 2007.) 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: 298.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 121.7±23.2 °C
Index of Refraction: 1.521
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 79.22
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 79.22
Polar Surface Area: 39 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 151.3±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-005  (Modified Grain method)
    BP  (exp database):  298 deg C
    Subcooled liquid VP: 0.000153 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):  4.921e+004
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-010  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -7.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0900
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7331
   Biowin6 (MITI Non-Linear Model):   0.8312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8721
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 8.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  4.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2893 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.465E+004  hours   (1027 days)
    Half-Life from Model Lake : 2.691E+005  hours   (1.121E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           5            1000       
   Water     41.1            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 440 hr




                    

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