ChemSpider 2D Image | 3-Methylbenzyl alcohol | C8H10O

3-Methylbenzyl alcohol

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID10992

More details:

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

(3-Methylphenyl)methanol [ACD/IUPAC Name]
(3-Methylphenyl)methanol [German] [ACD/IUPAC Name]
(3-Méthylphényl)méthanol [French] [ACD/IUPAC Name]
209-595-3 [EINECS]
3-Methylbenzyl alcohol
587-03-1 [RN]
Benzenemethanol, 3-methyl- [ACD/Index Name]
(3-methylphenyl)methan-1-ol
[587-03-1] [RN]
m-methylbenzyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004646 [DBID]
TTG38P37U6 [DBID]
188212_ALDRICH [DBID]
AI3-10532 [DBID]
AI3-21575 [DBID]
bmse000540 [DBID]
c0241 [DBID]
C07216 [DBID]
CCRIS 6892 [DBID]
ghl.PDMitscherleg0.163 [DBID]
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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: 105.6±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
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.0287  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-20 deg C
    BP  (exp database):  215.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.371e+004
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10892 mg/L
    Wat Sol (Exper. database match) =  50000.00
       Exper. Ref:  BEILSTEIN

 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]:  3.365E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -5.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.608
      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):  3.48 Pa (0.0261 mm Hg)
  Log Koa (Koawin est  ): 6.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-007 
       Octanol/air (Koa) model:  9.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-005 
       Mackay model           :  6.9E-005 
       Octanol/air (Koa) model:  7.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1935 E-12 cm3/molecule-sec
      Half-Life =     0.661 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = -0.118 (BCF = 0.7621)
       log Kow used: 1.60 (expkow database)

 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:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.627           15.9         1000       
   Water     31.3            360          1000       
   Soil      68              720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 525 hr

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