ChemSpider 2D Image | alendronic acid | C4H13NO7P2

alendronic acid

  • Molecular FormulaC4H13NO7P2
  • Average mass249.096 Da
  • Monoisotopic mass249.016724 Da
  • ChemSpider ID2004

More details:

Featured data source
The Merck Index Online

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

(4-Amino-1-hydroxy-1,1-butandiyl)bis(phosphonsäure) [German] [ACD/IUPAC Name]
(4-Amino-1-hydroxy-1,1-butanediyl)bis(phosphonic acid) [ACD/IUPAC Name]
(4-Amino-1-hydroxy-1-phosphonobutyl)phosphonic acid
(4-Amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)
66376-36-1 [RN]
Acide (4-amino-1-hydroxy-1,1-butanediyl)bis(phosphonique) [French] [ACD/IUPAC Name]
acide alendronique [French] [INN]
acido alendronico [Spanish] [INN]
alendronate
alendronic acid [BAN] [INN] [Wiki]
More...

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

6462 [DBID]
X1J18R4W8P [DBID]
212 [DBID]
AIDS112217 [DBID]
AIDS-112217 [DBID]
C07752 [DBID]
G-704650 [DBID]
HSCI1_000337 [DBID]
MK-217 [DBID]
NCGC00096054-01 [DBID]
More...

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

Density: 1.9±0.1 g/cm3
Boiling Point: 616.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 326.7±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -3.52
ACD/LogD (pH 5.5): -8.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 181 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 119.4±3.0 dyne/cm
Molar Volume: 134.1±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) =  -1.30

 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):  4.9E-013  (Modified Grain method)
    MP  (exp database):  234 dec deg C
    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):  1e+006
       log Kow used: -1.30 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -27.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5989
   Biowin2 (Non-Linear Model)     :   0.2420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7571
 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  ): 25.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.7E+013 
   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 =  38.1626 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.363 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    :  140.6
      Log Koc:  2.148 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+025  hours   (2.175E+024 days)
    Half-Life from Model Lake : 5.695E+026  hours   (2.373E+025 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       1.03e-016       6.73         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement