ChemSpider 2D Image | 1-(4-Morpholinylsulfonyl)-1H-benzimidazole | C11H13N3O3S

1-(4-Morpholinylsulfonyl)-1H-benzimidazole

  • Molecular FormulaC11H13N3O3S
  • Average mass267.304 Da
  • Monoisotopic mass267.067749 Da
  • ChemSpider ID2203373

More details:

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

1-(4-Morpholinylsulfonyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(4-Morpholinylsulfonyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(4-Morpholinylsulfonyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(Morpholine-4-sulfonyl)-1H-benzoimidazole
1H-Benzimidazole, 1-(4-morpholinylsulfonyl)- [ACD/Index Name]
4-(benzimidazol-1-ylsulfonyl)morpholine
4-(benzimidazolylsulfonyl)morpholine

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

BAS 04999519 [DBID]
EU-0048383 [DBID]
IFLab1_005145 [DBID]
MLS000123108 [DBID]
MLS-0067078.P001 [DBID]
SMR000123789 [DBID]
ZINC02550695 [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: 480.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 67.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.20
ACD/KOC (pH 5.5): 39.62
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 39.64
Polar Surface Area: 73 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 177.3±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  5791
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -9.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2729
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0384
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3784
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 10.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  0.0041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8190 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.83
      Log Koc:  1.868 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+008  hours   (6.841E+006 days)
    Half-Life from Model Lake : 1.791E+009  hours   (7.463E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000398        2.32         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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