ChemSpider 2D Image | 2-Methoxy-6-pentylhydroquinone | C12H18O3

2-Methoxy-6-pentylhydroquinone

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID148305

More details:

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

1,4-Benzenediol, 2-methoxy-6-pentyl- [ACD/Index Name]
2-Methoxy-6-pentyl-1,4-benzenediol [ACD/IUPAC Name]
2-Méthoxy-6-pentyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-Methoxy-6-pentyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-Methoxy-6-pentylhydroquinone
2-methoxy-6-pentyl-1,4-dihydroxybenzene
2-METHOXY-6-PENTYLBENZENE-1,4-DIOL
34272-58-7 [RN]
38920-70-6 [RN]
Miconidin
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 175.0±26.5 °C
Index of Refraction: 1.537
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 175.11
ACD/KOC (pH 5.5): 1403.98
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.92
ACD/KOC (pH 7.4): 1402.51
Polar Surface Area: 50 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 192.6±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-005 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):  51.37
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  590.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   3.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1741
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5201
   Biowin6 (MITI Non-Linear Model):   0.5493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4640
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 12.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4006 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6321
      Log Koc:  3.801 

 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 = 1.894 (BCF = 78.39)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.757E+006  hours   (1.149E+005 days)
    Half-Life from Model Lake : 3.007E+007  hours   (1.253E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00534         1.24         1000       
   Water     16.6            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.568           3.24e+003    0          
     Persistence Time: 760 hr

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