ChemSpider 2D Image | N-[(2S)-1-Ethoxy-4-methyl-2-pentanyl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide | C22H30N4O3S

N-[(2S)-1-Ethoxy-4-methyl-2-pentanyl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide

  • Molecular FormulaC22H30N4O3S
  • Average mass430.564 Da
  • Monoisotopic mass430.203857 Da
  • ChemSpider ID8130020

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzenesulfonamide, N-[(1S)-1-(ethoxymethyl)-3-methylbutyl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]- [ACD/Index Name]
N-[(2S)-1-Ethoxy-4-methyl-2-pentanyl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide [ACD/IUPAC Name]
N-[(2S)-1-Éthoxy-4-méthyl-2-pentanyl]-4-[(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]benzènesulfonamide [French] [ACD/IUPAC Name]
N-[(2S)-1-Ethoxy-4-methyl-2-pentanyl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzolsulfonamid [German] [ACD/IUPAC Name]
N-[(2S)-1-ethoxy-4-methylpentan-2-yl]-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
BB-823
N-((S)-1-Ethoxymethyl-3-methyl-butyl)-4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzenesulfonamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 623.0±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: 330.6±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 39.36
ACD/KOC (pH 5.5): 250.94
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 351.30
ACD/KOC (pH 7.4): 2239.72
Polar Surface Area: 94 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 349.2±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  0.9446
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2499
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.1483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4759
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9607
 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):  8.8E-009 Pa (6.6E-011 mm Hg)
  Log Koa (Koawin est  ): 16.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  341 
       Octanol/air (Koa) model:  4.61E+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 = 191.0732 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  9.37E+004
      Log Koc:  4.972 

 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 = 2.294 (BCF = 196.6)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+011  hours   (5.012E+009 days)
    Half-Life from Model Lake : 1.312E+012  hours   (5.468E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.0011          1.34         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.01            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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