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ChemSpider 2D Image | 6-(2-PYRROLIDIN-1-YLETHYL)NICOTINICACID | C12H16N2O2

6-(2-PYRROLIDIN-1-YLETHYL)NICOTINICACID

  • Molecular FormulaC12H16N2O2
  • Average mass220.268 Da
  • Monoisotopic mass220.121185 Da
  • ChemSpider ID2018898

More details:

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

387350-41-6 [RN]
3-Pyridinecarboxylic acid, 6-[2-(1-pyrrolidinyl)ethyl]- [ACD/Index Name]
6-(2-(pyrrolidin-1-yl)ethyl)nicotinic acid
6-(2-PYRROLIDIN-1-YLETHYL)NICOTINICACID
6-[2-(1-Pyrrolidinyl)ethyl]nicotinic acid [ACD/IUPAC Name]
6-[2-(1-Pyrrolidinyl)ethyl]nicotinsäure [German] [ACD/IUPAC Name]
6-[2-(Pyrrolidin-1-yl)ethyl]nicotinic acid
Acide 6-[2-(1-pyrrolidinyl)éthyl]nicotinique [French] [ACD/IUPAC Name]
[387350-41-6] [RN]
1256359-10-0 [RN]
More...

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

MFCD01319352 [DBID]
Peakdale1_000875 [DBID]
ZINC00154323 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.1±25.1 °C
Index of Refraction: 1.576
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 53 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 183.8±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-006  (Modified Grain method)
    Subcooled liquid VP: 5.79E-005 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):  2005
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3993 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 :   8.01E-014  atm-m3/mole
   Group Method:   6.58E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5144
   Biowin2 (Non-Linear Model)     :   0.2728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1624  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.2542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1943
 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):  0.00772 Pa (5.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  2.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0302 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1775 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.4
      Log Koc:  2.623 

 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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.321E+011  hours   (5.502E+009 days)
    Half-Life from Model Lake : 1.441E+012  hours   (6.003E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       7.81e-008       2.73         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


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