ChemSpider 2D Image | LS2JTI16JZ | C4H9ClO

LS2JTI16JZ

  • Molecular FormulaC4H9ClO
  • Average mass108.567 Da
  • Monoisotopic mass108.034195 Da
  • ChemSpider ID454718

More details:



Featured data source



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

208-072-7 [EINECS]
2-Methyl-2-propanyl hypochlorite [ACD/IUPAC Name]
2-Methyl-2-propanylhypochlorit [German] [ACD/IUPAC Name]
507-40-4 [RN]
Hypochlorite de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Hypochlorous acid, 1,1-dimethylethyl ester [ACD/Index Name]
LS2JTI16JZ
t-Butyl hypochlorite
tert-Butyl hypochlorite
1,1-Dimethylethyl hypochlorite
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellowish liquid with an irritating odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable. Light-sensitive.Highly flammable. Incompatible with strong oxidizing agents.Keep refrigerated below 10 C. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.0±0.1 g/cm3
Boiling Point: 77.5±9.0 °C at 760 mmHg
Vapour Pressure: 106.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.5±3.0 kJ/mol
Flash Point: 8.0±18.8 °C
Index of Refraction: 1.398
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.59
ACD/KOC (pH 5.5): 259.89
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.59
ACD/KOC (pH 7.4): 259.89
Polar Surface Area: 9 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 112.4±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.055e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5119
   Biowin2 (Non-Linear Model)     :   0.4363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4580
   Biowin6 (MITI Non-Linear Model):   0.4622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  2.77E+004 Pa (208 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-009 
       Mackay model           :  8.65E-009 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-009 (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 = 0.218 (BCF = 1.652)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00286 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.277  hours
    Half-Life from Model Lake :      101.3  hours   (4.221 days)

 Removal In Wastewater Treatment:
    Total removal:              53.88  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.00  percent
    Total to Air:               52.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.3            511          1000       
   Water     49              900          1000       
   Soil      7.63            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 172 hr




                    

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