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ChemSpider 2D Image | Diethyl peroxide | C4H10O2

Diethyl peroxide

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID55121

More details:

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

(Ethylperoxy)ethan [German] [ACD/IUPAC Name]
(Ethylperoxy)ethane [ACD/IUPAC Name]
(Éthylperoxy)éthane [French] [ACD/IUPAC Name]
211-041-0 [EINECS]
628-37-5 [RN]
Diethyl peroxide
Peroxide, diethyl [ACD/Index Name]
1-(ethylperoxy)ethane
1,1'-dioxydiethane
1731371 [Beilstein]
More...

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

Q327D55J19 [DBID]
CHEBI:35929 [DBID]
UNII:Q327D55J19 [DBID]
UNII-Q327D55J19 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 65.0±0.0 °C at 760 mmHg
Vapour Pressure: 173.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: 4.7±25.6 °C
Index of Refraction: 1.367
Molar Refractivity: 24.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.39
ACD/KOC (pH 5.5): 210.82
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.39
ACD/KOC (pH 7.4): 210.82
Polar Surface Area: 18 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 107.3±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  173  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -70 deg C
    BP  (exp database):  65 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4345
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3072.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.721E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -0.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7046
   Biowin2 (Non-Linear Model)     :   0.8493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0000  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.6946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.27E+004 Pa (170 mm Hg)
  Log Koa (Koawin est  ): 2.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-010 
       Octanol/air (Koa) model:  8E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-009 
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  6.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2026 E-12 cm3/molecule-sec
      Half-Life =     4.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 0.613 (BCF = 4.106)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.00385 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.113  hours
    Half-Life from Model Lake :      91.74  hours   (3.823 days)

 Removal In Wastewater Treatment:
    Total removal:              60.87  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               59.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.1            117          1000       
   Water     49.1            360          1000       
   Soil      12.7            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 131 hr

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