ChemSpider 2D Image | 1-[1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophen-2-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one | C22H25N3O2S

1-[1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophen-2-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC22H25N3O2S
  • Average mass395.518 Da
  • Monoisotopic mass395.166748 Da
  • ChemSpider ID10981314

More details:

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

1-[1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophen-2-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-[1-(5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophen-2-ylcarbonyl)-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-[1-(5,6,7,8-Tétrahydro-4H-cyclohepta[b]thiophén-2-ylcarbonyl)-4-pipéridinyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)carbonyl]-4-piperidinyl]- [ACD/Index Name]
1,3-Dihydro-1-[1-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)carbonyl]-4-piperidinyl]-2H-benzimidazol-2-one
924377-85-5 [RN]
CID 16376051
GSK 1702934A
GSK1702934A
GSK-2934A
More...
  • Experimental Physico-chemical Properties

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: 1.645
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.20
ACD/KOC (pH 5.5): 2760.02
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 450.19
ACD/KOC (pH 7.4): 2759.96
Polar Surface Area: 81 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 304.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-013  (Modified Grain method)
    Subcooled liquid VP: 1.67E-010 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):  1.248
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -13.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7694
   Biowin2 (Non-Linear Model)     :   0.5209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1089
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2277
 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):  2.23E-008 Pa (1.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  135 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5820 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.452E+004
      Log Koc:  4.810 

 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 = 2.381 (BCF = 240.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+012  hours   (9.277E+010 days)
    Half-Life from Model Lake : 2.429E+013  hours   (1.012E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       3.43e-005       0.525        1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement