ChemSpider 2D Image | propanoate | C3H5O2

propanoate

  • Molecular FormulaC3H5O2
  • Average mass73.071 Da
  • Monoisotopic mass73.029503 Da
  • ChemSpider ID94556
  • Charge - Charge


More details:






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

72-03-7 [RN]
ethylcarboxylate anion
Methylacetat [German]
methylacetate anion
n-propionate
propanoate [Wiki]
Propanoic acid, ion(1-) [ACD/Index Name]
Propionat [German] [ACD/IUPAC Name]
Propionate [ACD/IUPAC Name] [Wiki]
Propionate [French] [ACD/IUPAC Name]
More...

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

CHEBI:17272 [DBID]
c0277 [DBID]
MFCD00002759 [DBID]
ZINC00895087 [DBID]

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

Density:
Boiling Point: 141.7±3.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 51.7±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.62
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

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
    Log Kow (Exper. database match) =  0.33
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.7 deg C
    BP  (exp database):  141.1 deg C
    VP  (exp database):  3.53E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.736e+005
       log Kow used: 0.33 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  US EPA (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7632e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  US EPA (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-007  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
   Exper Database: 4.45E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.391E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (exp database)
  Log Kaw used:  -4.740  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.9309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4001  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7227
   Biowin6 (MITI Non-Linear Model):   0.8777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  471 Pa (3.53 mm Hg)
  Log Koa (Koawin est  ): 5.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-009 
       Octanol/air (Koa) model:  2.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.3E-007 
       Mackay model           :  5.1E-007 
       Octanol/air (Koa) model:  2.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3878 E-12 cm3/molecule-sec
      Half-Life =     7.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.33 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1133  hours   (47.22 days)
    Half-Life from Model Lake : 1.244E+004  hours   (518.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.12            210          1000       
   Water     37.5            208          1000       
   Soil      56.3            416          1000       
   Sediment  0.0662          1.87e+003    0          
     Persistence Time: 296 hr




                    

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