ChemSpider 2D Image | 3-Amino-4-carboxaldehyde | C6H6N2O

3-Amino-4-carboxaldehyde

  • Molecular FormulaC6H6N2O
  • Average mass122.125 Da
  • Monoisotopic mass122.048012 Da
  • ChemSpider ID2043699

More details:

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

3-Amino-4-carboxaldehyde
3-Amino-4-pyridinecarboxaldehyde
3-Aminoisonicotinaldehyd [German] [ACD/IUPAC Name]
3-Aminoisonicotinaldehyde [ACD/IUPAC Name]
3-Aminoisonicotinaldéhyde [French] [ACD/IUPAC Name]
3-Aminopyridine-4-carbaldehyde
3-Amino-pyridine-4-carbaldehyde
3-Aminopyridine-4-carboxaldehyde
4-Pyridinecarboxaldehyde, 3-amino- [ACD/Index Name]
55279-29-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06410684 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.4±23.7 °C
Index of Refraction: 1.652
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.42
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.13
Polar Surface Area: 56 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 96.6±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00808  (Modified Grain method)
    Subcooled liquid VP: 0.0165 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):  2.144e+005
       log Kow used: -0.40 (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:
       Aldehydes
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-012  atm-m3/mole
   Group Method:   1.28E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -9.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5857
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5937
   Biowin6 (MITI Non-Linear Model):   0.6029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0356
 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):  2.2 Pa (0.0165 mm Hg)
  Log Koa (Koawin est  ): 9.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-005 
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.0298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6047 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.027
      Log Koc:  0.956 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.055E+007  hours   (2.106E+006 days)
    Half-Life from Model Lake : 5.514E+008  hours   (2.298E+007 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       0.000179        10.9         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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