ChemSpider 2D Image | 2-Benzyl-1-(4-morpholinylsulfonyl)-1H-benzimidazole | C18H19N3O3S

2-Benzyl-1-(4-morpholinylsulfonyl)-1H-benzimidazole

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID933816

More details:

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

1H-Benzimidazole, 1-(4-morpholinylsulfonyl)-2-(phenylmethyl)- [ACD/Index Name]
2-Benzyl-1-(4-morpholinylsulfonyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Benzyl-1-(4-morpholinylsulfonyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Benzyl-1-(4-morpholinylsulfonyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Benzyl-1-(morpholin-4-ylsulfonyl)-1H-benzimidazole
2-Benzyl-1-(morpholine-4-sulfonyl)-1H-benzoimidazole
4-[[2-(phenylmethyl)-1-benzimidazolyl]sulfonyl]morpholine
2-benzyl-1-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole
4-((2-benzyl-1H-benzo[d]imidazol-1-yl)sulfonyl)morpholine
712345-38-5 [RN]

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

BAS 09621347 [DBID]
MLS000064472 [DBID]
MLS-0015828.P002 [DBID]
SMR000078219 [DBID]
ZINC00816529 [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: 587.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 308.9±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.46
ACD/KOC (pH 5.5): 456.46
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.50
ACD/KOC (pH 7.4): 457.00
Polar Surface Area: 73 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 261.3±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  20.28
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4128
   Biowin2 (Non-Linear Model)     :   0.0423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6637
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 13.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  8.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.0526 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 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    :  5144
      Log Koc:  3.711 

 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 = 1.500 (BCF = 31.63)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.129E+009  hours   (8.869E+007 days)
    Half-Life from Model Lake : 2.322E+010  hours   (9.676E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.00499         1.51         1000       
   Water     13.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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