ChemSpider 2D Image | 3-[(2Z)-3-Hexyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide | C23H29N3O2S2

3-[(2Z)-3-Hexyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

  • Molecular FormulaC23H29N3O2S2
  • Average mass443.625 Da
  • Monoisotopic mass443.170105 Da
  • ChemSpider ID1519369
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(2Z)-3-Hexyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide [ACD/IUPAC Name]
3-[(2Z)-3-Hexyl-2-(phénylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
3-[(2Z)-3-Hexyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[(2Z)-3-hexyl-2,3-dihydro-2-(phenylimino)-4-thiazolyl]-N,N-dimethyl- [ACD/Index Name]
(Z)-3-(3-hexyl-2-(phenylimino)-2,3-dihydrothiazol-4-yl)-N,N-dimethylbenzenesulfonamide
3-[(2Z)-3-hexyl-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]-N,N-dimethylbenzene-1-sulfonamide
844826-78-4 [RN]
C23H29N3O2S2

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

ZINC02406072 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.8±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 11496.92
ACD/KOC (pH 5.5): 28063.73
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 11497.66
ACD/KOC (pH 7.4): 28065.52
Polar Surface Area: 87 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 375.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-012  (Modified Grain method)
    Subcooled liquid VP: 8.01E-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):  1.599
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7729
   Biowin2 (Non-Linear Model)     :   0.5871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5392  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2792
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3046
 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):  1.07E-007 Pa (8.01E-010 mm Hg)
  Log Koa (Koawin est  ): 15.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.1 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1397 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.956E+006
      Log Koc:  6.775 

 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 = 2.922 (BCF = 836.3)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+009  hours   (5.866E+007 days)
    Half-Life from Model Lake : 1.536E+010  hours   (6.399E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00866         1.6          1000       
   Water     10.1            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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