ChemSpider 2D Image | 1-({[(2-Methyl-2-propanyl)peroxy]carbonyl}oxy)butane | C9H18O4

1-({[(2-Methyl-2-propanyl)peroxy]carbonyl}oxy)butane

  • Molecular FormulaC9H18O4
  • Average mass190.237 Da
  • Monoisotopic mass190.120514 Da
  • ChemSpider ID292566

More details:

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

1-({[(2-Methyl-2-propanyl)peroxy]carbonyl}oxy)butan [German] [ACD/IUPAC Name]
1-({[(2-Methyl-2-propanyl)peroxy]carbonyl}oxy)butane [ACD/IUPAC Name]
1-({[(2-Méthyl-2-propanyl)peroxy]carbonyl}oxy)butane [French] [ACD/IUPAC Name]
Butane, 1-[[[(1,1-dimethylethyl)dioxy]carbonyl]oxy]- [ACD/Index Name]
69945-22-8 [RN]
BUTYL TERT-BUTOXY CARBONATE
TERT-BUTOXY BUTYL CARBONATE
tert-Butyl butyl carbonoperoxoate

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

NSC317337 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 72.7±22.7 °C
Index of Refraction: 1.420
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.29
ACD/KOC (pH 5.5): 1311.99
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.29
ACD/KOC (pH 7.4): 1311.99
Polar Surface Area: 45 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 193.4±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0919  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  211.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  264.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -0.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5815
   Biowin2 (Non-Linear Model)     :   0.6053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.2313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0562
 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):  11.5 Pa (0.0863 mm Hg)
  Log Koa (Koawin est  ): 3.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-007 
       Octanol/air (Koa) model:  4.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.42E-006 
       Mackay model           :  2.09E-005 
       Octanol/air (Koa) model:  3.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0691 E-12 cm3/molecule-sec
      Half-Life =     2.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  388.7
      Log Koc:  2.590 

 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 = 1.432 (BCF = 27.05)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0086 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.501  hours
    Half-Life from Model Lake :        132  hours   (5.501 days)

 Removal In Wastewater Treatment:
    Total removal:              77.48  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:               75.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.3            50.6         1000       
   Water     43              360          1000       
   Soil      34.2            720          1000       
   Sediment  0.473           3.24e+003    0          
     Persistence Time: 146 hr

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