ChemSpider 2D Image | Thanol | C10H14O2

Thanol

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID86550

More details:

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

1,2-Benzenediol, 3-methyl-6-(1-methylethyl)- [ACD/Index Name]
3-Isopropyl-6-methyl-1,2-benzenediol [ACD/IUPAC Name]
3-Isopropyl-6-méthyl-1,2-benzènediol [French] [ACD/IUPAC Name]
3-Isopropyl-6-methyl-1,2-benzoldiol [German] [ACD/IUPAC Name]
3-Isopropyl-6-methylbenzene-1,2-diol
3-ISOPROPYL-6-METHYLCATECHOL
3-Isopropyl-6-methylpyrocatechol
3-methyl-6-(propan-2-yl)benzene-1,2-diol
490-06-2 [RN]
Thanol
More...

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

MFCD00085468 [DBID]
93XFQ715UL [DBID]
BRN 2248022 [DBID]
NSC 40567 [DBID]
NSC40567 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 131.4±20.5 °C
Index of Refraction: 1.555
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.83
ACD/KOC (pH 5.5): 611.54
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.70
ACD/KOC (pH 7.4): 610.04
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 152.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000538 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):  622.2
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5884.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0094
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.3900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1944
 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):  0.0717 Pa (0.000538 mm Hg)
  Log Koa (Koawin est  ): 11.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  0.0527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7681 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3693
      Log Koc:  3.567 

 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 = 1.638 (BCF = 43.42)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.793E+006  hours   (1.58E+005 days)
    Half-Life from Model Lake : 4.138E+007  hours   (1.724E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.00347         3.43         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.304           3.24e+003    0          
     Persistence Time: 770 hr

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