ChemSpider 2D Image | MFCD00084800 | C14H28O4

MFCD00084800

  • Molecular FormulaC14H28O4
  • Average mass260.370 Da
  • Monoisotopic mass260.198761 Da
  • ChemSpider ID68836

More details:

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

1,1-Bis(tert-butylperoxy)cyclohexane
1,1-Bis[(2-methyl-2-propanyl)peroxy]cyclohexan [German] [ACD/IUPAC Name]
1,1-Bis[(2-methyl-2-propanyl)peroxy]cyclohexane [ACD/IUPAC Name]
1,1-Bis[(2-méthyl-2-propanyl)peroxy]cyclohexane [French] [ACD/IUPAC Name]
221-111-2 [EINECS]
3006-86-8 [RN]
MFCD00084800
[3006-86-8] [RN]
1, 1-Di(tert-butylperoxy)cyclohexane
1,1-bis(t-butylperoxy)cyclohexane
More...

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

JK62J3E3Q4 [DBID]
531758_ALDRICH [DBID]
UNII:JK62J3E3Q4 [DBID]
UNII-JK62J3E3Q4 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 97.3±18.9 °C
Index of Refraction: 1.450
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2520.99
ACD/KOC (pH 5.5): 9471.98
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2520.99
ACD/KOC (pH 7.4): 9471.98
Polar Surface Area: 37 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 31.3±5.0 dyne/cm
Molar Volume: 267.0±5.0 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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00444  (Modified Grain method)
    Subcooled liquid VP: 0.0107 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):  0.09047
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -1.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0718
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9874  (months      )
   Biowin4 (Primary Survey Model) :   3.0118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2415
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2441
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 7.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  1.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0689 E-12 cm3/molecule-sec
      Half-Life =     1.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.744E+004
      Log Koc:  4.942 

 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 = 4.132 (BCF = 1.356e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000644 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.114  hours
    Half-Life from Model Lake :      169.3  hours   (7.053 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.03  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           31.8         1000       
   Water     2.15            1.44e+003    1000       
   Soil      38.2            2.88e+003    1000       
   Sediment  59.3            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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