ChemSpider 2D Image | 2176683 | C22H38O6

2176683

  • Molecular FormulaC22H38O6
  • Average mass398.534 Da
  • Monoisotopic mass398.266846 Da
  • ChemSpider ID76645

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

1-(2-Methyl-2-propanyl)-4-({[({[4-(2-methyl-2-propanyl)cyclohexyl]oxy}carbonyl)peroxy]carbonyl}oxy)cyclohexan [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-4-({[({[4-(2-methyl-2-propanyl)cyclohexyl]oxy}carbonyl)peroxy]carbonyl}oxy)cyclohexane [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-4-({[({[4-(2-méthyl-2-propanyl)cyclohexyl]oxy}carbonyl)peroxy]carbonyl}oxy)cyclohexane [French] [ACD/IUPAC Name]
15520-11-3 [RN]
1-tert-Butyl-4-{[({[(4-tert-butylcyclohexyl)oxy]carbonyl}peroxy)carbonyl]oxy}cyclohexane
2176683
239-557-1 [EINECS]
BIS(4-TERT-BUTYLCYCLOHEXYL) PEROXYDICARBONATE
Cyclohexane, 1-(1,1-dimethylethyl)-4-[[[[[[4-(1,1-dimethylethyl)cyclohexyl]oxy]carbonyl]dioxy]carbonyl]oxy]- [ACD/Index Name]
MFCD00137256
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40451_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 435.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 183.0±24.0 °C
Index of Refraction: 1.484
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 400009.09
ACD/KOC (pH 5.5): 356069.00
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 400009.09
ACD/KOC (pH 7.4): 356069.00
Polar Surface Area: 71 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 373.7±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-008  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.0002348
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.348E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  0.169  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1899
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   2.9659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1121
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9203 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+005
      Log Koc:  5.108 

 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 = 2.971 (BCF = 935.2)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.0361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.07  hours
    Half-Life from Model Lake :        190  hours   (7.915 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0629          8.88         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

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