ChemSpider 2D Image | tert-Butyl hydroperoxide | C4H10O2

tert-Butyl hydroperoxide

  • Molecular FormulaC4H10O2
  • Average mass90.121 Da
  • Monoisotopic mass90.068077 Da
  • ChemSpider ID6170

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

2-Methyl-2-propanyl hydroperoxide [ACD/IUPAC Name]
2-Methyl-2-propanylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, 1,1-dimethylethyl [ACD/Index Name]
Hydroperoxide, 1,1-dimethylethyl (9CI)
Hydroperoxyde de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Kayabutyl H
Perbutyl H 69T
Perbutyl H 80
tbhp
tBuOOH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64090 [DBID]
19990_FLUKA [DBID]
19997_FLUKA [DBID]
19999_FLUKA [DBID]
416665_ALDRICH [DBID]
418064_ALDRICH [DBID]
458139_ALDRICH [DBID]
AI3-50541 [DBID]
BRN 1098280 [DBID]
Caswell No. 130BB [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 120.4±9.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.8±6.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.98
ACD/KOC (pH 5.5): 139.82
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 139.82
Polar Surface Area: 29 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 98.5±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -8 deg C
    BP  (exp database):  36 @ 17 mm Hg deg C
    VP  (exp database):  5.47E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.965e+004
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4601.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -3.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.5014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5129
   Biowin6 (MITI Non-Linear Model):   0.5942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  729 Pa (5.47 mm Hg)
  Log Koa (Koawin est  ): 4.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-009 
       Octanol/air (Koa) model:  3.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-007 
       Mackay model           :  3.29E-007 
       Octanol/air (Koa) model:  2.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5018 E-12 cm3/molecule-sec
      Half-Life =     2.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.71  hours   (1.488 days)
    Half-Life from Model Lake :      469.1  hours   (19.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.27            85.6         1000       
   Water     42.8            360          1000       
   Soil      50.8            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 348 hr




                    

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