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Search term: c1ccc2c(c1)cc(cn2)c3cc(ccn3)c4cc(n(n4)CCN)C(=O)O (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 1-(2-Aminoethyl)-3-[2-(3-quinolinyl)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid | C20H17N5O2

1-(2-Aminoethyl)-3-[2-(3-quinolinyl)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid

  • Molecular FormulaC20H17N5O2
  • Average mass359.381 Da
  • Monoisotopic mass359.138214 Da
  • ChemSpider ID8001859

More details:

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

1-(2-Aminoethyl)-3-[2-(3-chinolinyl)-4-pyridinyl]-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-(2-Aminoethyl)-3-[2-(3-quinolinyl)-4-pyridinyl]-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid
1H-Pyrazole-5-carboxylic acid, 1-(2-aminoethyl)-3-[2-(3-quinolinyl)-4-pyridinyl]- [ACD/Index Name]
Acide 1-(2-aminoéthyl)-3-[2-(3-quinoléinyl)-4-pyridinyl]-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
2-(2-aminoethyl)-5-[2-(3-quinolyl)-4-pyridyl]pyrazole-3-carboxylic acid
2-(2-AMINOETHYL)-5-[2-(QUINOLIN-3-YL)PYRIDIN-4-YL]PYRAZOLE-3-CARBOXYLIC ACID
723337-37-9 [RN]
CD2

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 334.5±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 101.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 256.6±7.0 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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-013  (Modified Grain method)
    Subcooled liquid VP: 8.68E-011 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):  107.2
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -20.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7526
   Biowin2 (Non-Linear Model)     :   0.4501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0177
 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):  1.16E-008 Pa (8.68E-011 mm Hg)
  Log Koa (Koawin est  ): 22.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  259 
       Octanol/air (Koa) model:  2.82E+009 
   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 =  71.6832 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.973E+004
      Log Koc:  4.776 

 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: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.211E+018  hours   (2.171E+017 days)
    Half-Life from Model Lake : 5.685E+019  hours   (2.369E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       3.69e-011       3.58         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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