ChemSpider 2D Image | N-(Ethoxymethyl)-N-methyl-2-(3-methylbutyl)-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide | C23H32N4O3S

N-(Ethoxymethyl)-N-methyl-2-(3-methylbutyl)-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

  • Molecular FormulaC23H32N4O3S
  • Average mass444.590 Da
  • Monoisotopic mass444.219513 Da
  • ChemSpider ID2310114

More details:






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

Benzenesulfonamide, N-(ethoxymethyl)-N-methyl-2-(3-methylbutyl)-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]- [ACD/Index Name]
N-(Ethoxymethyl)-N-methyl-2-(3-methylbutyl)-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide [ACD/IUPAC Name]
N-(Éthoxyméthyl)-N-méthyl-2-(3-méthylbutyl)-4-[(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-(Ethoxymethyl)-N-methyl-2-(3-methylbutyl)-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
139133-27-0 [RN]
N-(ETHOXYMETHYL)-N-METHYL-2-(3-METHYLBUTYL)-4-({2-METHYLIMIDAZO[4,5-C]PYRIDIN-1-YL}METHYL)BENZENESULFONAMIDE
Nupafant

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 623.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.8±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 52.59
ACD/KOC (pH 5.5): 291.85
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 557.91
ACD/KOC (pH 7.4): 3096.22
Polar Surface Area: 86 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 370.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-014  (Modified Grain method)
    Subcooled liquid VP: 4.04E-011 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):  0.1339
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2979
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5305
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9008
 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):  5.39E-009 Pa (4.04E-011 mm Hg)
  Log Koa (Koawin est  ): 15.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  557 
       Octanol/air (Koa) model:  989 
   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 = 163.3321 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 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    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.979 (BCF = 953.3)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.373E+009  hours   (1.405E+008 days)
    Half-Life from Model Lake :  3.68E+010  hours   (1.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0217          1.57         1000       
   Water     8.97            1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 2.37e+003 hr




                    

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