ChemSpider 2D Image | 2,5-Ditertoctylhydroquinone | C22H38O2

2,5-Ditertoctylhydroquinone

  • Molecular FormulaC22H38O2
  • Average mass334.536 Da
  • Monoisotopic mass334.287170 Da
  • ChemSpider ID10636941

More details:

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

1,4-Benzenediol, 2,5-bis(1,1-dimethylhexyl)- [ACD/Index Name]
2,5-Bis(2-methyl-2-heptanyl)-1,4-benzenediol [ACD/IUPAC Name]
2,5-Bis(2-méthyl-2-heptanyl)-1,4-benzènediol [French] [ACD/IUPAC Name]
2,5-Bis(2-methyl-2-heptanyl)-1,4-benzoldiol [German] [ACD/IUPAC Name]
2,5-Bis(2-methylheptan-2-yl)benzene-1,4-diol
2,5-Ditertoctylhydroquinone
72930-99-5 [RN]
2,5-bis(1,1-dimethylhexyl)benzene-1,4-diol
903-19-5 [RN]
MFCD00680405 [MDL number]

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 190.1±21.9 °C
Index of Refraction: 1.502
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 8.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 723969.44
ACD/LogD (pH 7.4): 8.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 723686.50
Polar Surface Area: 40 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 351.7±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  0.0009257
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015394 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 :   3.75E-009  atm-m3/mole
   Group Method:   6.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.921E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.5784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.1730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7668
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6997 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.578E+006
      Log Koc:  6.554 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.744E+005  hours   (7267 days)
    Half-Life from Model Lake : 1.903E+006  hours   (7.929E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0358          3.53         1000       
   Water     1.81            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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