ChemSpider 2D Image | 1,3-Dimethyl-5-nitro-6-[4-(propylsulfonyl)-1-piperazinyl]-1,3-dihydro-2H-benzimidazol-2-one | C16H23N5O5S

1,3-Dimethyl-5-nitro-6-[4-(propylsulfonyl)-1-piperazinyl]-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC16H23N5O5S
  • Average mass397.449 Da
  • Monoisotopic mass397.141998 Da
  • ChemSpider ID2567203

More details:

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

1,3-Dimethyl-5-nitro-6-[4-(propylsulfonyl)-1-piperazinyl]-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-nitro-6-[4-(propylsulfonyl)-1-piperazinyl]-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1,3-Diméthyl-5-nitro-6-[4-(propylsulfonyl)-1-pipérazinyl]-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1,3-dimethyl-5-nitro-6-[4-(propylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
1,3-Dimethyl-5-nitro-6-[4-(propane-1-sulfonyl)-piperazin-1-yl]-1,3-dihydro-benzoimidazol-2-one
1,3-dimethyl-5-nitro-6-[4-(propylsulfonyl)piperazin-1-yl]-1,3-dihydro-2H-benzimidazol-2-one
1,3-dimethyl-5-nitro-6-[4-(propylsulfonyl)piperazinyl]-3-hydrobenzimidazol-2-one

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

A3774/0160134 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 594.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.1±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.88
ACD/KOC (pH 5.5): 192.09
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.88
ACD/KOC (pH 7.4): 192.09
Polar Surface Area: 118 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 268.9±5.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  57.26
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -11.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0480
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8965  (months      )
   Biowin4 (Primary Survey Model) :   2.8779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3105
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 13.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  5.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1437 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2418
      Log Koc:  3.383 

 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 = 0.521 (BCF = 3.318)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+010  hours   (1.172E+009 days)
    Half-Life from Model Lake : 3.068E+011  hours   (1.278E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000365        2.23         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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