ChemSpider 2D Image | 5-(1-Pyrrolidinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one | C11H13N3O3S

5-(1-Pyrrolidinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC11H13N3O3S
  • Average mass267.304 Da
  • Monoisotopic mass267.067749 Da
  • ChemSpider ID780800

More details:

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

2H-Benzimidazol-2-one, 1,3-dihydro-5-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
5-(1-Pyrrolidinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-(1-Pyrrolidinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-(1-Pyrrolidinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-(pyrrolidin-1-ylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one
5-(Pyrrolidine-1-sulfonyl)-1,3-dihydro-benzoimidazol-2-one
5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-ol
5-(pyrrolidinylsulfonyl)-3-hydrobenzimidazol-2-one
591735-02-3 [RN]
5-pyrrolidin-1-ylsulfonyl-1,3-dihydrobenzimidazol-2-one

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

BAS 08315116 [DBID]
ChemDiv2_004600 [DBID]
ZINC00469294 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 65.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 85.96
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 85.94
Polar Surface Area: 87 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 184.7±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-009  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  1046
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8867e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -10.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.3128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0144
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1355
 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):  5.92E-005 Pa (4.44E-007 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.405 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3703 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 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): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441
      Log Koc:  2.644 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+009  hours   (6.496E+007 days)
    Half-Life from Model Lake : 1.701E+010  hours   (7.086E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.02e-005       1.33         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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