ChemSpider 2D Image | Diamylhydroquinone | C16H26O2

Diamylhydroquinone

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID6359

More details:

Featured data source
The Merck Index Online

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

1,4-Benzenediol, 2,5-bis(1,1-dimethylpropyl)- [ACD/Index Name]
2,5-Bis(1,1-dimethylpropyl)-1,4-benzenediol
2,5-Bis(2-methyl-2-butanyl)-1,4-benzenediol [ACD/IUPAC Name]
2,5-Bis(2-méthyl-2-butanyl)-1,4-benzènediol [French] [ACD/IUPAC Name]
2,5-Bis(2-methyl-2-butanyl)-1,4-benzoldiol [German] [ACD/IUPAC Name]
2,5-bis(2-methylbutan-2-yl)benzene-1,4-diol
2,5-di-tert.-amylhydroquinone
2,5-ditert-pentyl-1,4-benzenediol
2,5-di-tert-pentylhydroquinone
201-222-2 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19O4J76TTK [DBID]
MFCD00027029 [DBID]
AI3-61041 [DBID]
BRN 2214556 [DBID]
HSDB 5231 [DBID]
NSC 455 [DBID]
NSC455 [DBID]
NSC6267 [DBID]
UNII:19O4J76TTK [DBID]
UNII-19O4J76TTK [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 364.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 162.7±21.1 °C
Index of Refraction: 1.514
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2355.89
ACD/KOC (pH 5.5): 9023.69
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2355.53
ACD/KOC (pH 7.4): 9022.31
Polar Surface Area: 40 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 252.7±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    MP  (exp database):  180 deg C
    Subcooled liquid VP: 1.16E-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):  0.9327
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.214 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 :   6.85E-010  atm-m3/mole
   Group Method:   7.73E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.961E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -7.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.1019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.1529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2872
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 13.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  5.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2215 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.09E+004
      Log Koc:  4.959 

 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 = 3.342 (BCF = 2198)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.198E+006  hours   (4.994E+004 days)
    Half-Life from Model Lake : 1.307E+007  hours   (5.448E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       0.00416         4            1000       
   Water     3.94            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  45              8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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