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ChemSpider 2D Image | Di-n-propyl peroxydicarbonate | C8H14O6

Di-n-propyl peroxydicarbonate

  • Molecular FormulaC8H14O6
  • Average mass206.193 Da
  • Monoisotopic mass206.079041 Da
  • ChemSpider ID76895

More details:

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

1,1'-[Dioxybis(carbonyloxy)]dipropan [German] [ACD/IUPAC Name]
1,1'-[Dioxybis(carbonyloxy)]dipropane [ACD/IUPAC Name]
1,1'-[Dioxybis(carbonyloxy)]dipropane [French] [ACD/IUPAC Name]
16066-38-9 [RN]
240-211-7 [EINECS]
Di-n-propyl peroxydicarbonate
Propane, 1,1'-[dioxybis(carbonyloxy)]bis- [ACD/Index Name]
1-({[(PROPOXYCARBONYL)PEROXY]CARBONYL}OXY)PROPANE
105-64-6 [RN]
carbonic acid [oxo(propoxy)methoxy] propyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1786991 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 219.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 85.8±22.7 °C
Index of Refraction: 1.426
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.87
ACD/KOC (pH 5.5): 504.13
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 41.87
ACD/KOC (pH 7.4): 504.13
Polar Surface Area: 71 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 180.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00183  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  529.1
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3227.6 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]:  9.384E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -0.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.053
      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)    :   0.2972
   Biowin6 (MITI Non-Linear Model):   0.1584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 3.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  2.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  2.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3084 E-12 cm3/molecule-sec
      Half-Life =     1.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.24
      Log Koc:  1.787 

 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 = 1.000 (BCF = 10)
       log Kow used: 2.21 (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:              58.85  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.37  percent
    Total to Air:               57.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.9            40.7         1000       
   Water     53              900          1000       
   Soil      26.9            1.8e+003     1000       
   Sediment  0.27            8.1e+003     0          
     Persistence Time: 156 hr

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