ChemSpider 2D Image | 3-Hydroxy-5-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)methyl]-2-methylisonicotinic acid | C8H12NO12P3

3-Hydroxy-5-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)methyl]-2-methylisonicotinic acid

  • Molecular FormulaC8H12NO12P3
  • Average mass407.102 Da
  • Monoisotopic mass406.957245 Da
  • ChemSpider ID166667

More details:

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

3-Hydroxy-5-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)methyl]-2-methylisonicotinic acid [ACD/IUPAC Name]
3-Hydroxy-5-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)methyl]-2-methylisonicotinsäure [German] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 3-hydroxy-5-[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]methyl]-2-methyl- [ACD/Index Name]
Acide 3-hydroxy-5-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)méthyl]-2-méthylisonicotinique [French] [ACD/IUPAC Name]
3-HYDROXY-5-[(HYDROXY{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}PHOSPHORYL)METHYL]-2-METHYLPYRIDINE-4-CARBOXYLIC ACID
71510-36-6 [RN]
92195-86-3 [RN]
pyridoxal triphosphate
Triphosphoric acid, P-((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl) ester

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

Density: 2.0±0.1 g/cm3
Boiling Point: 898.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.9±3.0 kJ/mol
Flash Point: 497.3±37.1 °C
Index of Refraction: 1.647
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -3.19
ACD/LogD (pH 5.5): -9.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 250 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 126.6±3.0 dyne/cm
Molar Volume: 201.4±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) =  -2.07

 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):  1.636e+005
       log Kow used: -2.07 (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:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.745E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.07  (KowWin est)
  Log Kaw used:  -30.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7465
   Biowin2 (Non-Linear Model)     :   0.3770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1548  (months      )
   Biowin4 (Primary Survey Model) :   3.2206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0973
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3489
 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  ): 28.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.67E+016 
   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 =   9.4228 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  44.57
      Log Koc:  1.649 

 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: -2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.861E+029  hours   (1.609E+028 days)
    Half-Life from Model Lake : 4.211E+030  hours   (1.755E+029 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       3.53e-022       27.2         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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