ChemSpider 2D Image | GSK-1034702 | C18H24FN3O2

GSK-1034702

  • Molecular FormulaC18H24FN3O2
  • Average mass333.401 Da
  • Monoisotopic mass333.185242 Da
  • ChemSpider ID13166967

More details:

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

2H-Benzimidazol-2-one, 4-fluoro-1,3-dihydro-6-methyl-1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]- [ACD/Index Name]
4-Fluor-6-methyl-1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
4-Fluoro-6-methyl-1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
4-Fluoro-6-méthyl-1-[1-(tétrahydro-2H-pyran-4-yl)-4-pipéridinyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
932373-87-0 [RN]
GSK-1034702
1449521-40-7 [RN]
4-Fluoro-6-methyl-1-(1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
7-fluoro-5-methyl-3-(1-tetrahydropyran-4-yl-4-piperidyl)-1H-benzimidazol-2-one
7-fluoro-5-methyl-3-[1-(4-tetrahydropyranyl)-4-piperidinyl]-1H-benzimidazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N9C1C7XL4E [DBID]
UNII:N9C1C7XL4E [DBID]
UNII-N9C1C7XL4E [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.55
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 40.15
ACD/KOC (pH 7.4): 257.33
Polar Surface Area: 45 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 264.9±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-007 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):  133.1
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17400 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.097E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -12.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0362
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6038
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 14.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  80.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.0691 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.461500 E-17 cm3/molecule-sec
      Half-Life =     0.784 Days (at 7E11 mol/cm3)
      Half-Life =     18.819 Hrs
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4561
      Log Koc:  3.659 

 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 = 0.894 (BCF = 7.83)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+011  hours   (5.097E+009 days)
    Half-Life from Model Lake : 1.334E+012  hours   (5.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.51e-007       1.05         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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