ChemSpider 2D Image | 2-(indolin-1-yl)pyridin-3-amine | C13H13N3

2-(indolin-1-yl)pyridin-3-amine

  • Molecular FormulaC13H13N3
  • Average mass211.262 Da
  • Monoisotopic mass211.110947 Da
  • ChemSpider ID12569481

More details:

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

2-(2,3-Dihydro-1H-indol-1-yl)-3-pyridinamin [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-3-pyridinamine [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-3-pyridinamine [French] [ACD/IUPAC Name]
2-(2,3-dihydro-1H-indol-1-yl)pyridin-3-amine
2-(indolin-1-yl)pyridin-3-amine
3-Pyridinamine, 2-(2,3-dihydro-1H-indol-1-yl)- [ACD/Index Name]
937603-45-7 [RN]
2-(2,3-Dihydro-1H-indol-1-yl)-3-pyridinylamine
2-(2,3-dihydroindol-1-yl)pyridin-3-amine
MFCD08700178 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 420.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 207.8±27.3 °C
Index of Refraction: 1.683
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 26.95
ACD/KOC (pH 5.5): 328.48
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.86
ACD/KOC (pH 7.4): 485.88
Polar Surface Area: 42 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 169.3±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-006  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  152.4
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1081
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0535  (months      )
   Biowin4 (Primary Survey Model) :   3.0593  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1708
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7853
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 12.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5730 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7974
      Log Koc:  3.902 

 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 = 1.464 (BCF = 29.09)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+008  hours   (7.326E+006 days)
    Half-Life from Model Lake : 1.918E+009  hours   (7.992E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.58e-005       1.24         1000       
   Water     11.8            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.191           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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