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ChemSpider 2D Image | (tert-Butylperoxy)methanol | C5H12O3

(tert-Butylperoxy)methanol

  • Molecular FormulaC5H12O3
  • Average mass120.147 Da
  • Monoisotopic mass120.078644 Da
  • ChemSpider ID129138

More details:

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

((1,1-Dimethylethyl)dioxy)methanol
(tert-Butylperoxy)methanol
[(2-Methyl-2-propanyl)peroxy]methanol [ACD/IUPAC Name]
[(2-Methyl-2-propanyl)peroxy]methanol [German] [ACD/IUPAC Name]
[(2-Méthyl-2-propanyl)peroxy]méthanol [French] [ACD/IUPAC Name]
1-[(1,1-Dimethylethyl)dioxy]methanol
17742-78-8 [RN]
Methanol, 1-[(1,1-dimethylethyl)dioxy]- [ACD/Index Name]
(tert-Butyldioxy)methanol
Hydroxymethyl tert-butylperoxide
More...

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

QTW553V7UO [DBID]
BRN 1697871 [DBID]
UNII:QTW553V7UO [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: 119.0±23.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 25.8±22.6 °C
Index of Refraction: 1.412
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 88.84
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 88.84
Polar Surface Area: 39 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 121.3±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.734  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.565e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -5.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8815  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6341
   Biowin6 (MITI Non-Linear Model):   0.7207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4219
 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):  87.3 Pa (0.655 mm Hg)
  Log Koa (Koawin est  ): 5.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-008 
       Octanol/air (Koa) model:  1.34E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-006 
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  1.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9108 E-12 cm3/molecule-sec
      Half-Life =     2.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.943
      Log Koc:  0.998 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3433  hours   (143 days)
    Half-Life from Model Lake : 3.754E+004  hours   (1564 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             65.6         1000       
   Water     40.8            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 452 hr

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