ChemSpider 2D Image | Hydroquinone, octadecyl- | C24H42O2

Hydroquinone, octadecyl-

  • Molecular FormulaC24H42O2
  • Average mass362.589 Da
  • Monoisotopic mass362.318481 Da
  • ChemSpider ID66948

More details:

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

1,4-Benzenediol, 2-octadecyl- [ACD/Index Name]
1706-70-3 [RN]
216-946-4 [EINECS]
2-Octadecyl-1,4-benzenediol [ACD/IUPAC Name]
2-Octadécyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-Octadecyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-Octadecylbenzene-1,4-diol
Hydroquinone, octadecyl-
2-octadecylhydroquinone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 498.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 210.2±17.8 °C
Index of Refraction: 1.505
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 10.14
ACD/LogD (pH 5.5): 9.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3171136.75
ACD/LogD (pH 7.4): 9.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3169045.00
Polar Surface Area: 40 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 383.2±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) =  9.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-009 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):  6.556e-005
       log Kow used: 9.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002261 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 :   7.95E-009  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.496E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.93  (KowWin est)
  Log Kaw used:  -6.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.8907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5219
   Biowin6 (MITI Non-Linear Model):   0.5404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6080
 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):  8.09E-007 Pa (6.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  6.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9518 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.486E+007
      Log Koc:  7.396 

 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: 9.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.299E+004  hours   (1374 days)
    Half-Life from Model Lake :   3.6E+005  hours   (1.5E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0401          3.17         1000       
   Water     1.86            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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