ChemSpider 2D Image | o-tolyl-methanol | C8H10O

o-tolyl-methanol

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID6728

More details:

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

(2-Methylphenyl)methanol [ACD/IUPAC Name]
(2-Methylphenyl)methanol [German] [ACD/IUPAC Name]
(2-Méthylphényl)méthanol [French] [ACD/IUPAC Name]
201-954-2 [EINECS]
2-Methylbenzyl alcohol
89-95-2 [RN]
Benzenemethanol, 2-methyl- [ACD/Index Name]
Benzenemethanol, 2-methyl- (9CI)
Benzyl alcohol, o-methyl-
Benzyl alcohol, o-methyl- (8CI)
More...

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

7L3M6Y04NC [DBID]
MFCD00004622 [DBID]
188476_ALDRICH [DBID]
65885_FLUKA [DBID]
AI3-02174 [DBID]
AI3-04254 [DBID]
AI3-15621 [DBID]
AI3-21536 [DBID]
AIDS017916 [DBID]
AIDS-017916 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A12696
      36/37/38 Alfa Aesar A12696
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12696
      H315-H319-H335 Alfa Aesar A12696
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12696
      Warning Alfa Aesar A12696
  • Gas Chromatography

    • Retention Index (Kovats):

      1150 (estimated with error: 41) NIST Spectra mainlib_235386, replib_20527, replib_155751, replib_364031

    • Retention Index (Linear):

      1996 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 89952; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri
      1951 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 240 C; Start time: 3 min; CAS no: 89952; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Schwab, W.; Mahr, C.; Schreier, P., Studies on the enzymic hydrolysis of bound aroma components from Carica papaya fruit, J. Agric. Food Chem., 37(4), 1989, 1009-1012.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 104.4±0.0 °C
Index of Refraction: 1.540
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.53
ACD/KOC (pH 5.5): 200.32
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.53
ACD/KOC (pH 7.4): 200.32
Polar Surface Area: 20 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 119.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0119  (Modified Grain method)
    MP  (exp database):  38 deg C
    BP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0156 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):  1.311e+004
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-007  atm-m3/mole
   Group Method:   4.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -5.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9028
   Biowin2 (Non-Linear Model)     :   0.9511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5285
   Biowin6 (MITI Non-Linear Model):   0.6606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2080
 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):  2.08 Pa (0.0156 mm Hg)
  Log Koa (Koawin est  ): 6.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  8.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7465 E-12 cm3/molecule-sec
      Half-Life =     1.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.169 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 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 = -0.100 (BCF = 0.7935)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.297E+004  hours   (540.4 days)
    Half-Life from Model Lake : 1.416E+005  hours   (5899 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.712           26.3         1000       
   Water     30.2            360          1000       
   Soil      69              720          1000       
   Sediment  0.0769          3.24e+003    0          
     Persistence Time: 554 hr

Click to predict properties on the Chemicalize site


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