ChemSpider 2D Image | Propaneperoxoic acid | C3H6O3

Propaneperoxoic acid

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID58645

More details:






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

224-139-3 [EINECS]
Acide propaneperoxoïque [French] [ACD/IUPAC Name]
Propaneperoxoic acid [ACD/Index Name] [ACD/IUPAC Name]
Propanperoxosäure [German] [ACD/IUPAC Name]
4212-43-5 [RN]
CH3CH2C(O)OOH
EINECS 224-139-3
Peroxypropanoic acid
peroxypropionic acid
Perpropanoic acid
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 136.9±23.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.6±6.0 kJ/mol
Flash Point: 58.6±16.1 °C
Index of Refraction: 1.402
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.06
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.92
Polar Surface Area: 47 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 79.0±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) =  -0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.916e+005
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.299E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -4.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.5924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  1.35E+003 Pa (10.1 mm Hg)
  Log Koa (Koawin est  ): 3.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-009 
       Octanol/air (Koa) model:  8.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-008 
       Mackay model           :  1.78E-007 
       Octanol/air (Koa) model:  6.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4568 E-12 cm3/molecule-sec
      Half-Life =     2.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.959E+002  L/mol-sec
  Kb Half-Life at pH 8:      58.958  minutes
  Kb Half-Life at pH 7:       9.826  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        303  hours   (12.62 days)
    Half-Life from Model Lake :       3385  hours   (141 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.26            57.6         1000       
   Water     46.1            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 362 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form