ChemSpider 2D Image | Minodronic acid | C9H12N2O7P2

Minodronic acid

  • Molecular FormulaC9H12N2O7P2
  • Average mass322.148 Da
  • Monoisotopic mass322.011963 Da
  • ChemSpider ID115805

More details:



Featured data source



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

(1-Hydroxy-2-(imidazo[1,2-a]-pyridin-3-yl)ethylidene)bisphosphonic Acid
[1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)-1,1-ethandiyl]bis(phosphonsäure) [German] [ACD/IUPAC Name]
[1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)-1,1-ethanediyl]bis(phosphonic acid) [ACD/IUPAC Name]
[1-hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
127657-42-5 [RN]
1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-bisphosphonic Acid
40SGR63TGL
7651
Acide [1-hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)-1,1-éthanediyl]bis(phosphonique) [French] [ACD/IUPAC Name]
acide minodronique [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS257702 [DBID]
AIDS-257702 [DBID]
Ono-5920 [DBID]
YH 529 [DBID]
YH-529 [DBID]
YM 529 [DBID]
YM-529 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.744
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -6.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 124.4±7.0 dyne/cm
Molar Volume: 163.3±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) =  0.67

 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):  2447
       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:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -29.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4649
   Biowin2 (Non-Linear Model)     :   0.0623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2003  (months      )
   Biowin4 (Primary Survey Model) :   3.1610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1933
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0971
 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  ): 30.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  8.45E+017 
   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 =  93.7038 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.165E+028  hours   (1.319E+027 days)
    Half-Life from Model Lake : 3.453E+029  hours   (1.439E+028 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       3.65e-021       2.74         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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