ChemSpider 2D Image | Hydroxyphosphonoacetic acid | C2H5O6P

Hydroxyphosphonoacetic acid

  • Molecular FormulaC2H5O6P
  • Average mass156.031 Da
  • Monoisotopic mass155.982376 Da
  • ChemSpider ID65951

More details:

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

23783-26-8 [RN]
3604142 [Beilstein]
Acetic acid, 2-hydroxy-2-phosphono- [ACD/Index Name]
Acetic acid, hydroxyphosphono- [ACD/Index Name]
Acide hydroxy(phosphono)acétique [French] [ACD/IUPAC Name]
Hydroxy(phosphono)acetic acid [ACD/IUPAC Name]
Hydroxy(phosphono)essigsäure [German] [ACD/IUPAC Name]
Hydroxyphosphonoacetic acid
QVYQPQQO [WLN]
2-Hydroxy-2-phosphonoacetic acid [ACD/IUPAC Name]
More...

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

AIDS071025 [DBID]
AIDS-071025 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 557.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.5±6.0 kJ/mol
Flash Point: 291.1±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.12
ACD/LogD (pH 5.5): -7.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 143.0±3.0 dyne/cm
Molar Volume: 73.2±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) =  -1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-007 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: -1.87 (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 :   1.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.180E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (KowWin est)
  Log Kaw used:  -15.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9047
   Biowin2 (Non-Linear Model)     :   0.9278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3789  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.5150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9898
 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):  1.47E-005 Pa (1.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.205 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.881 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0325 E-12 cm3/molecule-sec
      Half-Life =     1.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.436
      Log Koc:  0.975 

 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: -1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.187E+013  hours   (2.161E+012 days)
    Half-Life from Model Lake : 5.658E+014  hours   (2.358E+013 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       4.39e-009       42.6         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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