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ChemSpider 2D Image | 2-amino-4-carboxypyridine | C6H6N2O2

2-amino-4-carboxypyridine

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID245055

More details:






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

2-amino-4-carboxypyridine
2-Amino-4-pyridine carboxylic acid
2-Aminoisonicotinsäure [German] [ACD/IUPAC Name]
4-Pyridinecarboxylic acid, 2-amino- [ACD/Index Name]
acide 2-aminoisonicotinique [ACD/IUPAC Name]
Acide 2-aminoisonicotinique [French] [ACD/IUPAC Name]
[13362-28-2]
13362-26-0 [RN]
13362-26-2 [RN]
13362-28-2 [RN]
More...

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

AH-011/25003862 [DBID]
MFCD00233714 [DBID]
NSC127962 [DBID]
ZINC01716582 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 255.3±24.6 °C
Index of Refraction: 1.649
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -1.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 97.5±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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000912 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):  3.799e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35920 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -11.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4703
   Biowin2 (Non-Linear Model)     :   0.4812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1786
 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):  0.122 Pa (0.000912 mm Hg)
  Log Koa (Koawin est  ): 12.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  0.308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00089 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0926 E-12 cm3/molecule-sec
      Half-Life =     1.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.371E+010  hours   (5.711E+008 days)
    Half-Life from Model Lake : 1.495E+011  hours   (6.231E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       6.89e-007       42.1         1000       
   Water     44.8            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr




                    

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