ChemSpider 2D Image | Zoledronic acid | C5H10N2O7P2

Zoledronic acid

  • Molecular FormulaC5H10N2O7P2
  • Average mass272.090 Da
  • Monoisotopic mass271.996338 Da
  • ChemSpider ID61986

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

[1-Hydroxy-2-(1H-imidazol-1-yl)-1,1-ethandiyl]bis(phosphonsäure) [German] [ACD/IUPAC Name]
[1-Hydroxy-2-(1H-imidazol-1-yl)-1,1-ethanediyl]bis(phosphonic acid) [ACD/IUPAC Name]
[1-Hydroxy-2-(1H-imidazol-1-yl)ethan-1,1-diyl]bis(phosphonsäure) [German]
[1-Hydroxy-2-(1H-imidazol-1-yl)ethane-1,1-diyl]bis(phosphonic acid)
[1-Hydroxy-2-(1H-imidazol-1-yl)ethylidene]bisphosphonic Acid
118072-93-8 [RN]
2-(Imidazol-1-yl)-1-hydroxyethane-1,1-diphosphonic Acid
7254
Acide [1-hydroxy-2-(1H-imidazol-1-yl)-1,1-éthanediyl]bis(phosphonique) [French] [ACD/IUPAC Name]
acide [1-hydroxy-2-(1H-imidazol-1-yl)éthane-1,1-diyl]bis(phosphonique)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CGP 42446 [DBID]
CGP-42446 [DBID]
LS-181815 [DBID]
NSC721517 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07907]
    • Safety:

      20/21/22 Novochemy [NC-07907]
      20/21/36/37/39 Novochemy [NC-07907]
      GHS07 Biosynth Q-201946
      GHS07; GHS09 Novochemy [NC-07907]
      H304; H332 Novochemy [NC-07907]
      H312; H302; H315; H319 Biosynth Q-201946
      IRRITANT Matrix Scientific 093212
      M05BA08 Wikidata Q218507
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201946
      P309+P311; P211; P242 Novochemy [NC-07907]
      R22 Novochemy [NC-07907]
      Warning Biosynth Q-201946
      Warning Novochemy [NC-07907]
    • Chemical Class:

      An imidazole compound having a 2,2-bis(phosphono)-2-hydroxyethane-1-yl substituent at the 1-position. ChEBI CHEBI:46557
    • Drug Status:

      approved BIONET-Key Organics HS-0091
    • Bio Activity:

      Enzymes Tocris Bioscience 6111
      Other Synthases/Synthetases Tocris Bioscience 6111
      PKC MedChem Express HY-13777
      Potent bisphophonate farnesyl diphosphate (FPP) synthase inhibitor (IC50 = 20 nM). Inhibits osteoclast-mediated bone resorption. Also inhibits Ras signaling and tumor growth, and induces apoptosis in pancreatic cancer cells. Reverses epithelial-mesenchymal transition and inhibits breast cancer cell renewal via inactivation of NF-?B. Tocris Bioscience 6111
      Potent bisphophonate farnesyl diphosphate (FPP) synthase inhibitor (IC50 = 20 nM). Inhibits osteoclast-mediated bone resorption. Also inhibits Ras signaling and tumor growth, and induces apoptosis in pancreatic cancer cells. Reverses epithelial-mesenchymal transition and inhibits breast cancer cell renewal via inactivation of NF-kappaB. Tocris Bioscience 6111
      Potent farnesyl diphosphate (FPP) synthase inhibitor Tocris Bioscience 6111
      Prevents skeletal fractures in patients with multiple myeloma and prostate cancer Zerenex Molecular [ZBioX-0105]
      Synthases/Synthetases Tocris Bioscience 6111
      TGF-beta/Smad MedChem Express HY-13777
      TGF-beta/Smad; MedChem Express HY-13777
      Zoledronic acid(CGP 42446; ZOL 446) is an activator of protein kinase C with apoptotic effects on multiple myeloma cell lines. MedChem Express http://www.medchemexpress.com/zoledronic-acid-monohydrate.html, HY-13777
      Zoledronic acid(CGP 42446; ZOL 446) is an activator of protein kinase C with apoptotic effects on multiple myeloma cell lines. It inhibited proliferation of human foetal osteoblastic cell line (hFOB) with an IC50 of 40 uM.;Target: PKCZoledronic acid at doses of 2.0 and 4.0 mg and pamidronate at a dose of 90 mg each significantly reduced the need for radiation therapy to bone (P < 0.05) in contrast with 0.4 mg zoledronic acid, which did not. Skeletal-related events of any kind, pathologic fractures, and hypercalcemia also occurred less frequently in patients treated with 2.0 or 4.0 mg zoledronic acid or pamidronate than with 0.4 mg zoledronic acid [1]. Zoledronic acid administration may be a potentially valuable adjunct to distraction osteogenesis treatment, to enhance bone strength, thus reducing refracture complications [2]. Zoledronic acid, a more recent drug, was compared with pamidronic acid in two clinical trials, but the results are unconvincing because of the unusually poor MedChem Express HY-13777

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

Density: 2.1±0.1 g/cm3
Boiling Point: 764.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 415.8±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.28
ACD/LogD (pH 5.5): -7.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 149.7±7.0 dyne/cm
Molar Volume: 127.4±7.0 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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  1.359e+005
       log Kow used: -1.03 (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:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.427E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -26.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4341
   Biowin2 (Non-Linear Model)     :   0.0706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2416
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 25.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.28E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2492 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 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    :  10
      Log Koc:  1.000 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.111E+024  hours   (3.796E+023 days)
    Half-Life from Model Lake : 9.939E+025  hours   (4.141E+024 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       1.47e-017       6.38         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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