ChemSpider 2D Image | 4-[Amino(4-azido-2-nitrophenyl)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinol | C14H14N6O4

4-[Amino(4-azido-2-nitrophenyl)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinol

  • Molecular FormulaC14H14N6O4
  • Average mass330.299 Da
  • Monoisotopic mass330.107666 Da
  • ChemSpider ID116123

More details:

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

3-Pyridinemethanol, 4-[amino(4-azido-2-nitrophenyl)methyl]-5-hydroxy-6-methyl- [ACD/Index Name]
4-[Amino(4-azido-2-nitrophenyl)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinol [ACD/IUPAC Name]
4-[Amino(4-azido-2-nitrophenyl)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinol [German] [ACD/IUPAC Name]
4-[Amino(4-azido-2-nitrophényl)méthyl]-5-(hydroxyméthyl)-2-méthyl-3-pyridinol [French] [ACD/IUPAC Name]
131333-59-0 [RN]
3-Pyridinemethanol,4-[[(4-azido-2-nitrophenyl)amino]methyl]-5-hydroxy-6-methyl-
4-(4-azido-2-nitrophenyl)pyridoxamine
N3NpPxn

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 48.00
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.09
ACD/KOC (pH 7.4): 74.70
Polar Surface Area: 138 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-019  (Modified Grain method)
    Subcooled liquid VP: 3.38E-016 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: -5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6377.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.29  (KowWin est)
  Log Kaw used:  -27.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2492  (months      )
   Biowin4 (Primary Survey Model) :   3.3865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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):  4.51E-014 Pa (3.38E-016 mm Hg)
  Log Koa (Koawin est  ): 22.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E+007 
       Octanol/air (Koa) model:  7.23E+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 =  66.1375 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 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    :  226.2
      Log Koc:  2.355 

 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: -5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+026  hours   (1.042E+025 days)
    Half-Life from Model Lake : 2.729E+027  hours   (1.137E+026 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       2.92e-013       3.88         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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