ChemSpider 2D Image | 1,3-Dimethyl-5-[(4-methyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one | C15H21N3O3S

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

  • Molecular FormulaC15H21N3O3S
  • Average mass323.410 Da
  • Monoisotopic mass323.130371 Da
  • ChemSpider ID1658674

More details:

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

1,3-Dimethyl-5-[(4-methyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-[(4-methyl-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diméthyl-5-[(4-méthyl-1-pipéridinyl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1,3-dimethyl-5-[(4-methyl-1-piperidinyl)sulfonyl]- [ACD/Index Name]
1,3-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzimidazol-2-one
1,3-dimethyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3-dihydro-2H-benzimidazol-2-one
1,3-dimethyl-5-[(4-methylpiperidyl)sulfonyl]-3-hydrobenzimidazol-2-one
825600-82-6 [RN]

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

ZINC02865662 [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: 478.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±26.8 °C
Index of Refraction: 1.587
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.74
ACD/KOC (pH 5.5): 394.71
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.74
ACD/KOC (pH 7.4): 394.71
Polar Surface Area: 69 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 252.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  736.5
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12180 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.311E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5936
   Biowin2 (Non-Linear Model)     :   0.1703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1389
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0638
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.2977 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2118
      Log Koc:  3.326 

 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 = 0.278 (BCF = 1.895)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+008  hours   (8.404E+006 days)
    Half-Life from Model Lake :   2.2E+009  hours   (9.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000362        1.25         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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