ChemSpider 2D Image | 5-Chloro-1-methyl-N-[5-(4-morpholinyl)pentyl]-1H-imidazole-4-sulfonamide | C13H23ClN4O3S

5-Chloro-1-methyl-N-[5-(4-morpholinyl)pentyl]-1H-imidazole-4-sulfonamide

  • Molecular FormulaC13H23ClN4O3S
  • Average mass350.865 Da
  • Monoisotopic mass350.117950 Da
  • ChemSpider ID2330994

More details:

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

1H-Imidazole-4-sulfonamide, 5-chloro-1-methyl-N-[5-(4-morpholinyl)pentyl]- [ACD/Index Name]
5-Chlor-1-methyl-N-[5-(4-morpholinyl)pentyl]-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
5-Chloro-1-methyl-N-[5-(4-morpholinyl)pentyl]-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
5-Chloro-1-méthyl-N-[5-(4-morpholinyl)pentyl]-1H-imidazole-4-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 555.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.46
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.23
Polar Surface Area: 85 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 251.1±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-008 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):  1.111e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17550 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1545
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9537  (months      )
   Biowin4 (Primary Survey Model) :   2.8784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0743
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4234
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 12.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  0.422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8094 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.8
      Log Koc:  2.583 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+010  hours   (4.231E+008 days)
    Half-Life from Model Lake : 1.108E+011  hours   (4.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.04e-005       1.52         1000       
   Water     44.6            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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