ChemSpider 2D Image | SB-206553 | C17H16N4O

SB-206553

  • Molecular FormulaC17H16N4O
  • Average mass292.335 Da
  • Monoisotopic mass292.132416 Da
  • ChemSpider ID4979

More details:

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

158942-04-2 [RN]
5-Methyl-N-(3-pyridinyl)-3,5-dihydropyrrolo[2,3-f]indol-1(2H)-carboxamid [German] [ACD/IUPAC Name]
5-Methyl-N-(3-pyridinyl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide [ACD/IUPAC Name]
5-Méthyl-N-(3-pyridinyl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide [French] [ACD/IUPAC Name]
5-Methyl-N-(pyridin-3-yl)-2,3-dihydropyrrolo[2,3-f]indole-1(5H)-carboxamide
5-Methyl-N-(pyridin-3-yl)-3,5-dihydropyrrolo[2,3-f]indole-1(2H)-carboxamide
AL4387525T
Pyrrolo[2,3-f]indole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl- [ACD/Index Name]
SB-206553 [Wiki]
1197334-04-5 [RN]
More...

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

C11740 [DBID]
Lopac-S-180 [DBID]
NCGC00015917-01 [DBID]
NCGC00025248-01 [DBID]
SB 206553 [DBID]
Tocris-1661 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±30.1 °C
Index of Refraction: 1.705
Molar Refractivity: 85.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 21.98
ACD/KOC (pH 5.5): 295.94
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.15
ACD/KOC (pH 7.4): 379.09
Polar Surface Area: 50 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 219.6±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  74.11
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.332 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5085
   Biowin2 (Non-Linear Model)     :   0.0994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1609
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3923
 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):  9.52E-006 Pa (7.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9804 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 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 = 1.341 (BCF = 21.93)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+011  hours   (8.211E+009 days)
    Half-Life from Model Lake :  2.15E+012  hours   (8.957E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       7.26e-007       1.21         1000       
   Water     14.8            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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