ChemSpider 2D Image | Methyl 4-aminonicotinate | C7H8N2O2

Methyl 4-aminonicotinate

  • Molecular FormulaC7H8N2O2
  • Average mass152.151 Da
  • Monoisotopic mass152.058578 Da
  • ChemSpider ID514939

More details:

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

16135-36-7 [RN]
3-Pyridinecarboxylic acid, 4-amino-, methyl ester [ACD/Index Name]
4-Aminonicotinate de méthyle [French] [ACD/IUPAC Name]
4-Aminopyridine-3-carboxylic acid methyl ester
Methyl 4-aminonicotinate [ACD/IUPAC Name]
methyl 4-aminopyridine-3-carboxylate
Methyl-4-aminonicotinat [German] [ACD/IUPAC Name]
Methyl-4-aminopyridin-3-carboxylat
[16135-36-7] [RN]
4-amino nicotinic acid methyl ester
More...

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

MFCD00955996 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 288.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.4±21.8 °C
Index of Refraction: 1.571
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.89
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 109.79
Polar Surface Area: 65 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 122.8±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0036  (Modified Grain method)
    Subcooled liquid VP: 0.00882 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):  8942
       log Kow used: 1.08 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   8.29E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.060E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4610
   Biowin2 (Non-Linear Model)     :   0.7994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4371
   Biowin6 (MITI Non-Linear Model):   0.3258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0053
 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):  1.18 Pa (0.00882 mm Hg)
  Log Koa (Koawin est  ): 10.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-006 
       Octanol/air (Koa) model:  0.00449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.21E-005 
       Mackay model           :  0.000204 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7803 E-12 cm3/molecule-sec
      Half-Life =     1.578 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.42
      Log Koc:  1.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.129 (BCF = 1.345)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.712E+007  hours   (3.63E+006 days)
    Half-Life from Model Lake : 9.504E+008  hours   (3.96E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000106        37.9         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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