ChemSpider 2D Image | 2,3-Dihydroxy-2-phosphonopropanoic acid | C3H7O7P

2,3-Dihydroxy-2-phosphonopropanoic acid

  • Molecular FormulaC3H7O7P
  • Average mass186.057 Da
  • Monoisotopic mass185.992935 Da
  • ChemSpider ID13766841

More details:

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

2,3-Dihydroxy-2-phosphonopropanoic acid [ACD/IUPAC Name]
2,3-Dihydroxy-2-phosphonopropansäure [German] [ACD/IUPAC Name]
Acide 2,3-dihydroxy-2-phosphonopropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2,3-dihydroxy-2-phosphono- [ACD/Index Name]
1379180-56-9 [RN]
MFCD20642046

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

Density: 2.1±0.1 g/cm3
Boiling Point: 630.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 335.1±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -7.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 145 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 156.6±3.0 dyne/cm
Molar Volume: 86.9±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4.09E-009 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):  3.92e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -16.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.5997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9409  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.5304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  2.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5022 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.4
      Log Koc:  1.453 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.164E+015  hours   (4.851E+013 days)
    Half-Life from Model Lake :  1.27E+016  hours   (5.292E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.43e-009       19           1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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