ChemSpider 2D Image | N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-1-methyl-N-(2-methyl-2-propen-1-yl)-1H-imidazole-4-sulfonamide | C23H27N7O2S

N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-1-methyl-N-(2-methyl-2-propen-1-yl)-1H-imidazole-4-sulfonamide

  • Molecular FormulaC23H27N7O2S
  • Average mass465.571 Da
  • Monoisotopic mass465.194702 Da
  • ChemSpider ID9538218

More details:

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

1H-Imidazole-4-sulfonamide, N-[6-cyano-1,2,3,4-tetrahydro-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-quinolinyl]-1-methyl-N-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
N-{6-Cyan-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-chinolinyl}-1-methyl-N-(2-methyl-2-propen-1-yl)-1H-imidazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-{6-Cyano-1-[(1-méthyl-1H-imidazol-5-yl)méthyl]-1,2,3,4-tétrahydro-3-quinoléinyl}-1-méthyl-N-(2-méthyl-2-propén-1-yl)-1H-imidazole-4-sulfonamide [French] [ACD/IUPAC Name]
N-{6-Cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-quinolinyl}-1-methyl-N-(2-methyl-2-propen-1-yl)-1H-imidazole-4-sulfonamide [ACD/IUPAC Name]
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-(2-methylprop-2-en-1-yl)-1H-imidazole-4-sulfonamide
1-Methyl-1H-imidazole-4-sulfonic acid [6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-(2-methyl-allyl)-amide
BMS-388891

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

Density: 1.3±0.1 g/cm3
Boiling Point: 780.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 425.9±35.7 °C
Index of Refraction: 1.662
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.52
ACD/KOC (pH 5.5): 34.84
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 22.91
ACD/KOC (pH 7.4): 317.08
Polar Surface Area: 108 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 354.6±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-015  (Modified Grain method)
    Subcooled liquid VP: 2.38E-012 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):  2.561
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.344E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -13.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.3534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7583  (months      )
   Biowin4 (Primary Survey Model) :   2.7543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6448
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4762
 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):  3.17E-010 Pa (2.38E-012 mm Hg)
  Log Koa (Koawin est  ): 16.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E+003 
       Octanol/air (Koa) model:  7.14E+003 
   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 = 236.9870 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.37E+004
      Log Koc:  4.137 

 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 = 1.465 (BCF = 29.17)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+012  hours   (9.694E+010 days)
    Half-Life from Model Lake : 2.538E+013  hours   (1.058E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00207         1.03         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.197           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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