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2-hydroxyperoxypropane

ChemSpider ID: 19660191
Molecular Formula: C₃H₈O₃
Average mass: 92.093803 Da
Monoisotopic mass: 92.04734 Da
Systematic name

2-hydroxyperoxypropane
SMILES and InChIs

SMILES:

CC(C)OOO Copied

Std. InChI:

InChI=1S/C3H8O3/c1-3(2)5-6-4/h3-4H,1-2H3 Copied

Std. InChIKey:

MQSFMAPHUQBDHC-UHFFFAOYSA-N Copied
Cite this record
CSID:19660191, http://www.chemspider.com/Chemical-Structure.19660191.html (accessed 21:34, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.939	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.94	ACD/LogD (pH 7.4):	0.90
ACD/BCF (pH 5.5):	3.05	ACD/BCF (pH 7.4):	2.81
ACD/KOC (pH 5.5):	77.20	ACD/KOC (pH 7.4):	71.16
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	38.69 Å²
Index of Refraction:	1.388	Molar Refractivity:	20.931 cm³
Molar Volume:	88.663 cm³	Polarizability:	8.298 10^-24cm³
Surface Tension:	28.5550003051758 dyne/cm	Density:	1.039 g/cm³
Flash Point:	3.301 °C	Enthalpy of Vaporization:	37.598 kJ/mol
Boiling Point:	81.846 °C at 760 mmHg	Vapour Pressure:	52.7480010986328 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.607e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0749e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.252E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -2.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.4517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  3.05E+003 Pa (22.9 mm Hg)
  Log Koa (Koawin est  ): 2.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-010 
       Octanol/air (Koa) model:  3.36E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-008 
       Mackay model           :  7.86E-008 
       Octanol/air (Koa) model:  2.69E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2746 E-12 cm3/molecule-sec
      Half-Life =     1.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.46  hours
    Half-Life from Model Lake :      292.8  hours   (12.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.48            40.9         1000       
   Water     47.5            360          1000       
   Soil      47              720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 301 hr