ChemSpider 2D Image | 1,3-Diethyl-5-[(4-phenyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one | C22H27N3O3S

1,3-Diethyl-5-[(4-phenyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID1051656

More details:

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

1,3-Diethyl-5-[(4-phenyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Diethyl-5-[(4-phenyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diéthyl-5-[(4-phényl-1-pipéridinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-diethyl-1,3-dihydro-5-[(4-phenyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
1,3-diethyl-5-(4-phenylpiperidin-1-yl)sulfonylbenzimidazol-2-one
1,3-diethyl-5-(4-phenylpiperidino)sulfonyl-benzimidazol-2-one
1,3-diethyl-5-[(4-phenylpiperidin-1-yl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one
1,3-diethyl-5-[(4-phenylpiperidin-1-yl)sulfonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
1,3-diethyl-5-[(4-phenylpiperidyl)sulfonyl]-3-hydrobenzimidazol-2-one
MFCD04061432
More...

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

A3403/0144272 [DBID]
MLS000052163 [DBID]
SMR000081525 [DBID]
ZINC01062262 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.6±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 114.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 619.21
    ACD/KOC (pH 5.5): 3467.38
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.21
    ACD/KOC (pH 7.4): 3467.38
    Polar Surface Area: 69 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 331.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  2.754
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.595E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -10.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7334
   Biowin2 (Non-Linear Model)     :   0.3805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2325  (months      )
   Biowin4 (Primary Survey Model) :   3.1875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2897
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3120
 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):  1.21E-007 Pa (9.1E-010 mm Hg)
  Log Koa (Koawin est  ): 14.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.7 
       Octanol/air (Koa) model:  31.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6345 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+005
      Log Koc:  5.266 

 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 = 1.971 (BCF = 93.47)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+009  hours   (8.875E+007 days)
    Half-Life from Model Lake : 2.324E+010  hours   (9.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00373         1.18         1000       
   Water     9.82            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.784           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement