ChemSpider 2D Image | GSK55441A | C19H19ClN4O2

GSK55441A

  • Molecular FormulaC19H19ClN4O2
  • Average mass370.833 Da
  • Monoisotopic mass370.119659 Da
  • ChemSpider ID9676382

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

{4-[(3-Chlorophenyl)amino]-1-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl}(4-morpholinyl)methanone [ACD/IUPAC Name]
{4-[(3-Chlorophényl)amino]-1-méthyl-1H-pyrrolo[3,2-c]pyridin-7-yl}(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
{4-[(3-Chlorphenyl)amino]-1-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl}(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
871819-90-8 [RN]
GSK-554418A
GSK55441A
Methanone, [4-[(3-chlorophenyl)amino]-1-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl]-4-morpholinyl- [ACD/Index Name]
(4-((3-chlorophenyl)amino)-1-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl)(morpholino)methanone
(4-(3-chlorophenylamino)-1-methyl-1H-pyrrolo[3,2-c]pyridin-7-yl)(morpholino)methanone
[4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9132NB1UJR [DBID]
UNII:9132NB1UJR [DBID]
UNII-9132NB1UJR [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 604.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.6±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 97.67
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.15
ACD/KOC (pH 7.4): 704.85
Polar Surface Area: 59 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 267.5±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  33.31
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4901.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -17.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0176
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9752  (months      )
   Biowin4 (Primary Survey Model) :   3.2347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2777
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8968
 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):  8.19E-007 Pa (6.14E-009 mm Hg)
  Log Koa (Koawin est  ): 20.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  4.01E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.0530 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.448 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7076
      Log Koc:  3.850 

 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 = 1.232 (BCF = 17.06)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+016  hours   (9.686E+014 days)
    Half-Life from Model Lake : 2.536E+017  hours   (1.057E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       5.99e-011       0.715        1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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