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Search term: MF = 'C_{20}H_{17}N_{3}O_{2}S'
ChemSpider 2D Image | 2-(Benzylsulfonyl)-1-(2-pyridinylmethyl)-1H-benzimidazole | C20H17N3O2S

2-(Benzylsulfonyl)-1-(2-pyridinylmethyl)-1H-benzimidazole

  • Molecular FormulaC20H17N3O2S
  • Average mass363.433 Da
  • Monoisotopic mass363.104156 Da
  • ChemSpider ID1243650

More details:

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

1H-Benzimidazole, 2-[(phenylmethyl)sulfonyl]-1-(2-pyridinylmethyl)- [ACD/Index Name]
2-(Benzylsulfonyl)-1-(2-pyridinylmethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(Benzylsulfonyl)-1-(2-pyridinylmethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(Benzylsulfonyl)-1-(2-pyridinylméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Phenylmethanesulfonyl-1-pyridin-2-ylmethyl-1H-benzoimidazole
2-(benzylsulfonyl)-1-(pyridin-2-ylmethyl)-1H-benzimidazole
2-[benzylsulfonyl]-1-(2-pyridylmethyl)benzimidazole

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

A3746/0158755 [DBID]
BAS 11836152 [DBID]
ZINC01430881 [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: 608.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.5±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 104.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 136.06
ACD/KOC (pH 5.5): 1150.53
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.09
ACD/KOC (pH 7.4): 1226.91
Polar Surface Area: 73 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 54.2±7.0 dyne/cm
Molar Volume: 280.9±7.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  643.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.1201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.3095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4071
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4401
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 14.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  148 
   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 =  21.6803 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.920 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    :  2.405E+005
      Log Koc:  5.381 

 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 = 1.286 (BCF = 19.31)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.248E+010  hours   (3.02E+009 days)
    Half-Life from Model Lake : 7.907E+011  hours   (3.294E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000349        11.8         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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