ChemSpider 2D Image | 3-Phosphonopropanoic acid | C3H7O5P

3-Phosphonopropanoic acid

  • Molecular FormulaC3H7O5P
  • Average mass154.058 Da
  • Monoisotopic mass154.003113 Da
  • ChemSpider ID1619

More details:






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

227-738-8 [EINECS]
2-Carboxyethanephosphonic acid
2-Carboxyethylphosphonic acid
3-Phosphonopropanoic acid [ACD/IUPAC Name]
3-Phosphonopropansäure [German] [ACD/IUPAC Name]
3-PHOSPHONOPROPIONIC ACID
5962-42-5 [RN]
Acide 3-phosphonopropanoïque [French] [ACD/IUPAC Name]
MFCD00002770 [MDL number]
Propanoic acid, 3-phosphono- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

228559_ALDRICH [DBID]
AIDS071028 [DBID]
AIDS-071028 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.7±0.1 g/cm3
Boiling Point: 459.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 231.9±29.3 °C
Index of Refraction: 1.510
Molar Refractivity: 27.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -5.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 85.0±3.0 dyne/cm
Molar Volume: 91.8±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) =  -0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.95 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.88e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  488000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.95  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7469
   Biowin2 (Non-Linear Model)     :   0.8122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2233  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5338
   Biowin6 (MITI Non-Linear Model):   0.5179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 13.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  5.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8104 E-12 cm3/molecule-sec
      Half-Life =     3.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.19
      Log Koc:  1.008 

 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: -0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.056E+012  hours   (2.523E+011 days)
    Half-Life from Model Lake : 6.606E+013  hours   (2.753E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.09e-009       91.3         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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