ChemSpider 2D Image | GSK983 | C18H16ClN3O

GSK983

  • Molecular FormulaC18H16ClN3O
  • Average mass325.792 Da
  • Monoisotopic mass325.098175 Da
  • ChemSpider ID9591010
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-Pyridinecarboxamide, N-[(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]- [ACD/Index Name]
827591-02-6 [RN]
GSK260983
GSK983
MFCD28978021
N-[(1R)-6-Chlor-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-pyridincarboxamid [German] [ACD/IUPAC Name]
N-[(1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-2-pyridinecarboxamide [ACD/IUPAC Name]
N-[(1R)-6-Chloro-2,3,4,9-tétrahydro-1H-carbazol-1-yl]-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
(R)-N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)picolinamide
CHEMBL551051
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 627.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.41
ACD/KOC (pH 5.5): 1282.22
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.78
ACD/KOC (pH 7.4): 1285.27
Polar Surface Area: 58 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 235.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.56E-009 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):  1.465
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -14.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5203
   Biowin2 (Non-Linear Model)     :   0.1189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9294  (months      )
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1263
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4897
 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):  4.75E-007 Pa (3.56E-009 mm Hg)
  Log Koa (Koawin est  ): 19.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32 
       Octanol/air (Koa) model:  2.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5956 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.842E+005
      Log Koc:  5.265 

 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 = 2.700 (BCF = 501.5)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.968E+013  hours   (8.2E+011 days)
    Half-Life from Model Lake : 2.147E+014  hours   (8.945E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       9.06e-008       1.17         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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