ChemSpider 2D Image | Ibutilide | C20H36N2O3S

Ibutilide

  • Molecular FormulaC20H36N2O3S
  • Average mass384.576 Da
  • Monoisotopic mass384.244659 Da
  • ChemSpider ID54755

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

122647-32-9 [RN]
2436VX1U9B
6642
Ibutilida [Spanish] [INN]
ibutilide [French] [INN]
Ibutilidum [Latin] [INN]
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]- [ACD/Index Name]
N-(4-{4-[Ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide [ACD/IUPAC Name]
N-(4-{4-[Éthyl(heptyl)amino]-1-hydroxybutyl}phényl)méthanesulfonamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07753 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.7±32.9 °C
Index of Refraction: 1.538
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.88
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 13.13
Polar Surface Area: 78 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 349.8±3.0 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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-012  (Modified Grain method)
    Subcooled liquid VP: 2.33E-010 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):  8.032
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.1527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7512
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 15.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  309 
   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 = 166.9018 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    :  4194
      Log Koc:  3.623 

 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 = 0.972 (BCF = 9.376)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.892E+009  hours   (1.205E+008 days)
    Half-Life from Model Lake : 3.155E+010  hours   (1.315E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0117          1.54         1000       
   Water     11.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  5.58            8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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