ChemSpider 2D Image | IC-26 | C20H27NO2S

IC-26

  • Molecular FormulaC20H27NO2S
  • Average mass345.499 Da
  • Monoisotopic mass345.176239 Da
  • ChemSpider ID102014

More details:






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

4-(Ethylsulfonyl)-N,N-dimethyl-4,4-diphenyl-2-butanamin [German] [ACD/IUPAC Name]
4-(Ethylsulfonyl)-N,N-dimethyl-4,4-diphenyl-2-butanamine [ACD/IUPAC Name]
4-(Éthylsulfonyl)-N,N-diméthyl-4,4-diphényl-2-butanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, γ-(ethylsulfonyl)-N,N,α-trimethyl-γ-phenyl- [ACD/Index Name]
IC-26 [Wiki]
Methiodone
WIN 1161-3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.7±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.91
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 12.97
ACD/KOC (pH 7.4): 85.79
Polar Surface Area: 46 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 313.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-008  (Modified Grain method)
    Subcooled liquid VP: 9.54E-007 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):  102.9
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0128  (months      )
   Biowin4 (Primary Survey Model) :   2.9176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2010
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5231
 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):  0.000127 Pa (9.54E-007 mm Hg)
  Log Koa (Koawin est  ): 11.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3456 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.951E+005
      Log Koc:  5.290 

 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 = 1.838 (BCF = 68.84)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+007  hours   (7.232E+005 days)
    Half-Life from Model Lake : 1.893E+008  hours   (7.889E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000633        2.37         1000       
   Water     9.69            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.504           1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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