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ChemSpider 2D Image | N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE | C10H15N2O7P

N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE

  • Molecular FormulaC10H15N2O7P
  • Average mass306.209 Da
  • Monoisotopic mass306.061676 Da
  • ChemSpider ID392809

More details:

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

Glycine, N-[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]- [ACD/Index Name]
N-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)glycin [German] [ACD/IUPAC Name]
N-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methyl)glycine [ACD/IUPAC Name]
N-({3-Hydroxy-2-méthyl-5-[(phosphonooxy)méthyl]-4-pyridinyl}méthyl)glycine [French] [ACD/IUPAC Name]
N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]acetic acid
N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
PLG

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

PH7 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 692.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.4±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -5.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 84.7±3.0 dyne/cm
Molar Volume: 192.0±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) =  -3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1.418e+005
       log Kow used: -3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8487e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.541E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.71  (KowWin est)
  Log Kaw used:  -25.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8442
   Biowin2 (Non-Linear Model)     :   0.5649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0340
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4661
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 21.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  1.07E+009 
   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 = 121.8931 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 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    :  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: -3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.399E+023  hours   (3.916E+022 days)
    Half-Life from Model Lake : 1.025E+025  hours   (4.272E+023 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       1.23e-016       2.11         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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