Found 403 results

Search term: MF = 'C_{21}H_{19}N_{3}'
ChemSpider 2D Image | 3-(1-Benzyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile | C21H19N3

3-(1-Benzyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile

  • Molecular FormulaC21H19N3
  • Average mass313.396 Da
  • Monoisotopic mass313.157898 Da
  • ChemSpider ID13745856

More details:

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

1H-Indole-5-carbonitrile, 3-[1,2,3,6-tetrahydro-1-(phenylmethyl)-4-pyridinyl]- [ACD/Index Name]
200714-65-4 [RN]
3-(1-Benzyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indol-5-carbonitril [German] [ACD/IUPAC Name]
3-(1-Benzyl-1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole-5-carbonitrile [ACD/IUPAC Name]
3-(1-Benzyl-1,2,3,6-tétrahydro-4-pyridinyl)-1H-indole-5-carbonitrile [French] [ACD/IUPAC Name]
3-(1-Benzyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carbonitrile
MFCD28098696 [MDL number]
3-(1-Benzyl-1,2,3,6-tetrahydro-4-pyridyl)indole-5-carbonitrile
3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-5-carbonitrile

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 4.34
ACD/KOC (pH 5.5): 22.57
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 216.79
ACD/KOC (pH 7.4): 1126.58
Polar Surface Area: 43 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 252.0±5.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-010  (Modified Grain method)
    Subcooled liquid VP: 4.25E-008 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):  12.92
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.513E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8282
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1914  (months      )
   Biowin4 (Primary Survey Model) :   3.0473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1498
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3204
 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):  5.67E-006 Pa (4.25E-008 mm Hg)
  Log Koa (Koawin est  ): 15.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9619 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.594E+005
      Log Koc:  5.819 

 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 = 2.584 (BCF = 383.8)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.455E+009  hours   (2.273E+008 days)
    Half-Life from Model Lake : 5.951E+010  hours   (2.48E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2.56e-005       0.248        1000       
   Water     8.13            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.67            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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