ChemSpider 2D Image | 4-{(2Z)-3-Butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-N,N-diethylbenzenesulfonamide | C25H33N3O3S2

4-{(2Z)-3-Butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-N,N-diethylbenzenesulfonamide

  • Molecular FormulaC25H33N3O3S2
  • Average mass487.678 Da
  • Monoisotopic mass487.196320 Da
  • ChemSpider ID11904780

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(2Z)-3-Butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-N,N-diethylbenzenesulfonamide [ACD/IUPAC Name]
4-{(2Z)-3-Butyl-2-[(4-éthoxyphényl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-N,N-diéthylbenzènesulfonamide [French] [ACD/IUPAC Name]
4-{(2Z)-3-Butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl}-N,N-diethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[(2Z)-3-butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-4-thiazolyl]-N,N-diethyl- [ACD/Index Name]
(Z)-4-(3-butyl-2-((4-ethoxyphenyl)imino)-2,3-dihydrothiazol-4-yl)-N,N-diethylbenzenesulfonamide
[(4-{3-butyl-2-[(4-ethoxyphenyl)azamethylene](1,3-thiazolin-4-yl)}phenyl)sulfonyl]diethylamine
4-[(2Z)-3-butyl-2-[(4-ethoxyphenyl)imino]-2,3-dihydro-1,3-thiazol-4-yl]-N,N-diethylbenzene-1-sulfonamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 624.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.4±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 139.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4740.51
ACD/KOC (pH 5.5): 14884.16
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4741.42
ACD/KOC (pH 7.4): 14887.03
Polar Surface Area: 96 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 413.2±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  0.2728
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.5438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1734
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3029
 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):  1.3E-008 Pa (9.76E-011 mm Hg)
  Log Koa (Koawin est  ): 16.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  1.66E+004 
   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 = 181.1150 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  8.582E+006
      Log Koc:  6.934 

 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 = 3.363 (BCF = 2306)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.879E+010  hours   (7.83E+008 days)
    Half-Life from Model Lake :  2.05E+011  hours   (8.542E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0051          1.28         1000       
   Water     7.01            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  29              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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