ChemSpider 2D Image | US4550000 | C6H7N3O

US4550000

  • Molecular FormulaC6H7N3O
  • Average mass137.139 Da
  • Monoisotopic mass137.058914 Da
  • ChemSpider ID9128

More details:

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

206-349-7 [EINECS]
329-89-5 [RN]
3-Pyridinecarboxamide, 6-amino- [ACD/Index Name]
6-amino-3-pyridinecarboxamide
6-Aminonicotinamid [German] [ACD/IUPAC Name]
6-Aminonicotinamide [ACD/IUPAC Name]
6-Aminonicotinamide [French] [ACD/IUPAC Name]
6-aminopyridine-3-carboxamide
MFCD00006327 [MDL number]
US4550000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D6FNW67F2B [DBID]
08820_FLUKA [DBID]
A68203_ALDRICH [DBID]
AI3-50770 [DBID]
AIDS012704 [DBID]
AIDS-012704 [DBID]
BRN 0116042 [DBID]
CCRIS 7679 [DBID]
FDA 0121 [DBID]
KBio3_002955 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      53-36-45 Alfa Aesar L06692
      61 Alfa Aesar L06692
      Danger Alfa Aesar L06692
      H360 Alfa Aesar L06692
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar L06692
      TOXIC Alfa Aesar L06692
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L06692

    • Chemical Class:

      A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP<smallsup>+</smallsup>-dependent enzyme, 6-phosp hogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. ChEBI CHEBI:74514
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 381.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.6±23.7 °C
Index of Refraction: 1.644
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.44
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.11
Polar Surface Area: 82 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 71.8±3.0 dyne/cm
Molar Volume: 103.6±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) =  -0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-007  (Modified Grain method)
    MP  (exp database):  245-248 deg C
    Subcooled liquid VP: 0.000165 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):  1.755e+004
       log Kow used: -0.73 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.961E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.5517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 12.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6209 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.95
      Log Koc:  1.145 

 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: -0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.722E+011  hours   (2.801E+010 days)
    Half-Life from Model Lake : 7.333E+012  hours   (3.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.59e-008       12.4         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


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