ChemSpider 2D Image | (3,5-Dimethylphenyl)methanol | C9H12O

(3,5-Dimethylphenyl)methanol

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID31081

More details:






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

(3,5-Dimethylphenyl)methanol [ACD/IUPAC Name]
(3,5-Dimethylphenyl)methanol [German] [ACD/IUPAC Name]
(3,5-Diméthylphényl)méthanol [French] [ACD/IUPAC Name]
248-241-2 [EINECS]
Benzenemethanol, 3,5-dimethyl- [ACD/Index Name]
BENZYL ALCOHOL, 3,5-DIMETHYL-
(3,5-dimethylphenyl)methan-1-ol
27129-87-9 [RN]
3,5-Dimethyl benzyl alcohol
3,5-Dimethyl-1-hydroxymethylbenzene
More...

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

199990_ALDRICH [DBID]
MFCD00004648 [DBID]
ZINC02012762 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 219.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 106.7±0.0 °C
Index of Refraction: 1.536
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.55
ACD/KOC (pH 5.5): 292.31
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.55
ACD/KOC (pH 7.4): 292.31
Polar Surface Area: 20 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 135.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0188  (Modified Grain method)
    BP  (exp database):  219.5 deg C
    Subcooled liquid VP: 0.0205 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):  3939
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-007  atm-m3/mole
   Group Method:   5.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.553E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9508
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5200
   Biowin6 (MITI Non-Linear Model):   0.6102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0683
 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):  2.73 Pa (0.0205 mm Hg)
  Log Koa (Koawin est  ): 7.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  3.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-005 
       Mackay model           :  8.78E-005 
       Octanol/air (Koa) model:  0.000268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7012 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.08
      Log Koc:  1.614 

 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 = 0.321 (BCF = 2.094)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.277E+004  hours   (532.2 days)
    Half-Life from Model Lake : 1.394E+005  hours   (5810 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.414           6.99         1000       
   Water     26.2            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 520 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form