ChemSpider 2D Image | 3-{4-Hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazino]-2,4-cyclohexadien-1-yl}alanine | C14H16N4O4

3-{4-Hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazino]-2,4-cyclohexadien-1-yl}alanine

  • Molecular FormulaC14H16N4O4
  • Average mass304.301 Da
  • Monoisotopic mass304.117157 Da
  • ChemSpider ID2538105

More details:






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

2,4-Cyclohexadiene-1-propanoic acid, α-amino-4-hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazinyl]- [ACD/Index Name]
3-{4-Hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazino]-2,4-cyclohexadien-1-yl}alanin [German] [ACD/IUPAC Name]
3-{4-Hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazino]-2,4-cyclohexadien-1-yl}alanine [ACD/IUPAC Name]
3-{4-Hydroxy-6-oxo-3-[2-(2-pyridinyl)hydrazino]-2,4-cyclohexadién-1-yl}alanine [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.8±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -3.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 82.4±5.0 dyne/cm
Molar Volume: 207.3±5.0 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) =  -3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-013 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):  7.43e+004
       log Kow used: -3.37 (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
       Hydrazines-acid
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.37  (KowWin est)
  Log Kaw used:  -23.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8402
   Biowin2 (Non-Linear Model)     :   0.3699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9529
 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):  1.69E-011 Pa (1.27E-013 mm Hg)
  Log Koa (Koawin est  ): 20.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+005 
       Octanol/air (Koa) model:  2.94E+007 
   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 = 256.0685 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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: -3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+022  hours   (4.891E+020 days)
    Half-Life from Model Lake : 1.281E+023  hours   (5.336E+021 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       3.74e-011       0.841        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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