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ChemSpider 2D Image | DIISOPROPYL PEROXYDICARBONATE | C8H14O6

DIISOPROPYL PEROXYDICARBONATE

  • Molecular FormulaC8H14O6
  • Average mass206.193 Da
  • Monoisotopic mass206.079041 Da
  • ChemSpider ID7481

More details:

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

105-64-6 [RN]
2,2'-[Dioxybis(carbonyloxy)]dipropan [German] [ACD/IUPAC Name]
2,2'-[Dioxybis(carbonyloxy)]dipropane [ACD/IUPAC Name]
2,2'-[Dioxybis(carbonyloxy)]dipropane [French] [ACD/IUPAC Name]
203-317-4 [EINECS]
DIISOPROPYL PEROXYDICARBONATE
Propane, 2,2'-[dioxybis(carbonyloxy)]bis- [ACD/Index Name]
[105-64-6] [RN]
2-Methoxy-4-pyridinecarboxylic acid
4-03-00-00019 [Beilstein]
More...

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

MF2YWK190R [DBID]
BRN 1786996 [DBID]
HSDB 349 [DBID]
UNII:MF2YWK190R [DBID]
UNII-MF2YWK190R [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Stability:

      Shock-sensitive. Highly reactive. Heat sensitive. May explode or ignite incontact with organic material. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      This material presents a variety of hazards, arising both from itstoxicity and from the risk of fire or explosion. Work using it isnormally permissible only in specially designated areas, and must not be startedwithout a proper risk assessment being made, and appropriate permissions being obtained. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.1±0.1 g/cm3
Boiling Point: 208.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 79.1±22.7 °C
Index of Refraction: 1.423
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.37
ACD/KOC (pH 5.5): 391.16
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.37
ACD/KOC (pH 7.4): 391.16
Polar Surface Area: 71 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 181.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0048  (Modified Grain method)
    MP  (exp database):  10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  706.4
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9065.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -0.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.5202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0010
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  0.64 Pa (0.0048 mm Hg)
  Log Koa (Koawin est  ): 2.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  1.96E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  1.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8771 E-12 cm3/molecule-sec
      Half-Life =     1.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.02
      Log Koc:  1.634 

 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 = 0.887 (BCF = 7.709)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00351 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.705  hours
    Half-Life from Model Lake :        139  hours   (5.792 days)

 Removal In Wastewater Treatment:
    Total removal:              58.80  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.23  percent
    Total to Air:               57.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.4            37.3         1000       
   Water     57.2            900          1000       
   Soil      22.2            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 145 hr

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