ChemSpider 2D Image | (1-Hydroxy-1,1-ethanediyl)bis[hydrogen (phosphonate)] | C2H6O7P2

(1-Hydroxy-1,1-ethanediyl)bis[hydrogen (phosphonate)]

  • Molecular FormulaC2H6O7P2
  • Average mass204.014 Da
  • Monoisotopic mass203.959976 Da
  • ChemSpider ID4230940

  • Charge - Charge

More details:

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

(1-Hydroxy-1,1-ethandiyl)bis[hydrogen(phosphonat)] [German] [ACD/IUPAC Name]
(1-Hydroxy-1,1-ethanediyl)bis[hydrogen (phosphonate)] [ACD/IUPAC Name]
(1-Hydroxy-1,1-éthanediyl)bis[hydrogéno(phosphonate)] [French] [ACD/IUPAC Name]
Phosphonic acid, (1-hydroxyethylidene)bis-, ion(2-) [ACD/Index Name]
(1-hydroxyethane-1,1-diyl)bis[hydrogen (phosphonate)]
etidronic acid dianion
etidronic acid(2-)
hydroxyethylidenebisphosphonate
  • Miscellaneous

    • Chemical Class:

      An organophosphonate dianion resulting from the removal of a proton from one of the hydroxy groups of each of the phosphonic acid groups of etidronic acid. The major species at pH 7.3. ChEBI CHEBI:77356

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

Density:
Boiling Point: 578.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 303.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -3.54
ACD/LogD (pH 5.5): -8.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 161 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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 4.99E-010 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):  6.455e+005
       log Kow used: -0.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.9e+005 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  690000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -23.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5318  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  6.65E-008 Pa (4.99E-010 mm Hg)
  Log Koa (Koawin est  ): 22.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.1 
       Octanol/air (Koa) model:  9.51E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2168 E-12 cm3/molecule-sec
      Half-Life =     8.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   105.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.81
      Log Koc:  1.318 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+021  hours   (3.577E+020 days)
    Half-Life from Model Lake : 9.365E+022  hours   (3.902E+021 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       2.37e-015       211          1000       
   Water     46.4            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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