ChemSpider 2D Image | 5-{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one | C20H23N5O6S

5-{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one

  • Molecular FormulaC20H23N5O6S
  • Average mass461.491 Da
  • Monoisotopic mass461.136902 Da
  • ChemSpider ID2244252

More details:

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

2H-Benzimidazol-2-one, 1,3-dihydro-5-[4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]-1,3-dimethyl-6-nitro- [ACD/Index Name]
5-{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
5-{4-[(4-Methoxyphenyl)sulfonyl]-1-piperazinyl}-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
5-{4-[(4-Méthoxyphényl)sulfonyl]-1-pipérazinyl}-1,3-diméthyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
5-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}-1,3-dimethyl-6-nitro-1,3-dihydro-2H-benzimidazol-2-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 667.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.4±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.72
ACD/KOC (pH 5.5): 476.71
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.72
ACD/KOC (pH 7.4): 476.71
Polar Surface Area: 128 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 323.6±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-011 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):  7.818
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -13.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1494
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6968  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6086
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5662
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 16.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  2.91E+003 
   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 = 110.2939 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.14E+004
      Log Koc:  4.057 

 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 = 0.939 (BCF = 8.682)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+012  hours   (1.885E+011 days)
    Half-Life from Model Lake : 4.936E+013  hours   (2.057E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.000107        2.33         1000       
   Water     19.9            4.32e+003    1000       
   Soil      80              8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 3.38e+003 hr

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