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Search term: InChI=1S/C5H12O2/c1-2-3-4-5-7-6/h6H,2-5H2,1H3 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | Pentyl hydroperoxide | C5H12O2

Pentyl hydroperoxide

  • Molecular FormulaC5H12O2
  • Average mass104.148 Da
  • Monoisotopic mass104.083733 Da
  • ChemSpider ID119739

More details:

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

Hydroperoxide, pentyl [ACD/Index Name]
Hydroperoxyde de pentyle [French] [ACD/IUPAC Name]
Pentyl hydroperoxide [ACD/IUPAC Name]
Pentylhydroperoxid [German] [ACD/IUPAC Name]
74-80-6 [RN]
7721-62-2 [RN]
Amyl hydroperoxide
n-Amyl hydroperoxide
n-C5H11OOH
Pentylhydroperoxid

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

Density: 0.9±0.1 g/cm3
Boiling Point: 161.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.3±6.0 kJ/mol
Flash Point: 51.3±18.7 °C
Index of Refraction: 1.410
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.43
ACD/KOC (pH 5.5): 410.57
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.43
ACD/KOC (pH 7.4): 410.55
Polar Surface Area: 29 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 114.9±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5491
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -3.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2674  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6004
   Biowin6 (MITI Non-Linear Model):   0.7784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 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):  593 Pa (4.45 mm Hg)
  Log Koa (Koawin est  ): 4.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-009 
       Octanol/air (Koa) model:  9.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-007 
       Mackay model           :  4.04E-007 
       Octanol/air (Koa) model:  7.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2910 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 0.486 (BCF = 3.064)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.23  hours   (1.218 days)
    Half-Life from Model Lake :      404.4  hours   (16.85 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            27.6         1000       
   Water     35.5            208          1000       
   Soil      60              416          1000       
   Sediment  0.0803          1.87e+003    0          
     Persistence Time: 246 hr

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