ChemSpider 2D Image | Clodronic Acid | CH4Cl2O6P2

Clodronic Acid

  • Molecular FormulaCH4Cl2O6P2
  • Average mass244.892 Da
  • Monoisotopic mass243.886017 Da
  • ChemSpider ID23731

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

(Dichlormethylen)bis(phosphonsäure) [German] [ACD/IUPAC Name]
(dichloromethanediyl)bis(phosphonic acid)
(Dichloromethylene)bis(phosphonic acid) [ACD/IUPAC Name]
(dichloromethylene)bisphosphonic acid
10596-23-3 [RN]
234-212-1 [EINECS]
245-078-9 [EINECS]
4147
Acide (dichlorométhylène)bis(phosphonique) [French] [ACD/IUPAC Name]
Acide clodronique [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0813BZ6866 [DBID]
BM 06011 [DBID]
AIDS071014 [DBID]
AIDS-071014 [DBID]
BRN 1876367 [DBID]
UNII:0813BZ6866 [DBID]
UNII-0813BZ6866 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An organochlorine compound that is methylene chloride in which both hydrogens are replaced by phosphonic acid groups. It inhibits bone resorption and soft tissue calcification, and is used (often as t he disodium salt tetrahydrate) as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal me tastases. ChEBI CHEBI:110423

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

Density: 2.3±0.1 g/cm3
Boiling Point: 474.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.8±6.0 kJ/mol
Flash Point: 240.9±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.38
ACD/LogD (pH 5.5): -7.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 125.0±3.0 dyne/cm
Molar Volume: 106.2±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    MP  (exp database):  250 deg C
    Subcooled liquid VP: 9.76E-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):  6709
       log Kow used: 0.67 (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 :   2.50E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.676E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -19.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2242
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0995  (months      )
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0534
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4725
 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):  1.3E-007 Pa (9.76E-010 mm Hg)
  Log Koa (Koawin est  ): 20.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.1 
       Octanol/air (Koa) model:  1.12E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5600 E-12 cm3/molecule-sec
      Half-Life =    19.100 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.665E+018  hours   (1.527E+017 days)
    Half-Life from Model Lake : 3.998E+019  hours   (1.666E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.74e-010       458          1000       
   Water     46.3            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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