ChemSpider 2D Image | 2,2-Butanediyl dihydroperoxide | C4H10O4

2,2-Butanediyl dihydroperoxide

  • Molecular FormulaC4H10O4
  • Average mass122.120 Da
  • Monoisotopic mass122.057907 Da
  • ChemSpider ID68320

More details:






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

2,2-Butandiyldihydroperoxid [German] [ACD/IUPAC Name]
2,2-Butanediyl dihydroperoxide [ACD/IUPAC Name]
220-091-2 [EINECS]
2625-67-4 [RN]
Dihydroperoxyde de 2,2-butanediyle [French] [ACD/IUPAC Name]
Hydroperoxide, 1-methylpropylidene [ACD/Index Name]
2,2-DIHYDROPEROXYBUTANE
BUTANE-2,2-DIYL DIHYDROPEROXIDE
Hydroperoxide,1,1'-(1-methylpropylidene)bis-
sec-butylidene hydroperoxide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 261.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 111.9±22.6 °C
Index of Refraction: 1.442
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.08
ACD/KOC (pH 5.5): 126.74
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.08
ACD/KOC (pH 7.4): 126.72
Polar Surface Area: 59 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 102.3±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.552  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.605e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5055
   Biowin2 (Non-Linear Model)     :   0.3897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.4669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3687
 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):  67.1 Pa (0.503 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-006 
       Mackay model           :  3.58E-006 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4834 E-12 cm3/molecule-sec
      Half-Life =     1.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.3
      Log Koc:  2.581 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.372E+005  hours   (1.822E+004 days)
    Half-Life from Model Lake : 4.769E+006  hours   (1.987E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0201          27.1         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 986 hr




                    

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