ChemSpider 2D Image | N-Benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide | C25H27N7O2S

N-Benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide

  • Molecular FormulaC25H27N7O2S
  • Average mass489.593 Da
  • Monoisotopic mass489.194702 Da
  • ChemSpider ID9469745

More details:

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

1H-Imidazole-4-sulfonamide, N-[2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl]-1-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
N-Benzyl-N-(2-{(4-cyanophényl)[(1-méthyl-1H-imidazol-5-yl)méthyl]amino}éthyl)-1-méthyl-1H-imidazole-4-sulfonamide [French] [ACD/IUPAC Name]
N-Benzyl-N-(2-{(4-cyanphenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
1-methyl-1H-imidazole-4-sulfonic acid benzyl-{2-[(4-cyanophenyl)-(3-methyl-3H-imidazol-4-ylmethyl)amino]ethyl}-amide
ED2
Sulfonamide 12d

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.3±3.0 kJ/mol
Flash Point: 454.4±37.1 °C
Index of Refraction: 1.645
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 5.33
ACD/KOC (pH 5.5): 54.35
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 64.27
ACD/KOC (pH 7.4): 654.92
Polar Surface Area: 108 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 388.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.55E-013 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):  0.6687
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.927E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -14.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.5687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8021  (months      )
   Biowin4 (Primary Survey Model) :   2.7931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6625
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3830
 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):  3.4E-011 Pa (2.55E-013 mm Hg)
  Log Koa (Koawin est  ): 18.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+004 
       Octanol/air (Koa) model:  2.86E+005 
   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 = 166.8861 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 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    :  5.798E+004
      Log Koc:  4.763 

 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 = 1.853 (BCF = 71.26)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+013  hours   (1.232E+012 days)
    Half-Life from Model Lake : 3.227E+014  hours   (1.344E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.00166         1.54         1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.535           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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