ChemSpider 2D Image | Dimethyl(3-{[(2'-phenyl-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}propyl)sulfonium | C18H20N3OS3

Dimethyl(3-{[(2'-phenyl-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}propyl)sulfonium

  • Molecular FormulaC18H20N3OS3
  • Average mass390.565 Da
  • Monoisotopic mass390.076294 Da
  • ChemSpider ID118397

  • Charge - Charge

More details:

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

Dimethyl(3-{[(2'-phenyl-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}propyl)sulfonium [ACD/IUPAC Name]
Dimethyl(3-{[(2'-phenyl-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}propyl)sulfonium [German] [ACD/IUPAC Name]
Diméthyl(3-{[(2'-phényl-2,4'-bi-1,3-thiazol-4-yl)carbonyl]amino}propyl)sulfonium [French] [ACD/IUPAC Name]
Sulfonium, dimethyl[3-[[(2'-phenyl[2,4'-bithiazol]-4-yl)carbonyl]amino]propyl]- [ACD/Index Name]
3-(2'-phenyl-2,4'-bithiazole-4-carboxamido)propyldimethylsulfonium

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 111 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.08523
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.612E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -17.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8994
   Biowin2 (Non-Linear Model)     :   0.8742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2628
 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):  8.05E-009 Pa (6.04E-011 mm Hg)
  Log Koa (Koawin est  ): 23.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  5.19E+010 
   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 =  18.5905 E-12 cm3/molecule-sec
      Half-Life =     0.575 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.904 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    :  5.617E+005
      Log Koc:  5.749 

 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 = 3.454 (BCF = 2847)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.981E+016  hours   (1.659E+015 days)
    Half-Life from Model Lake : 4.343E+017  hours   (1.81E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       3.97e-009       13.8         1000       
   Water     5.99            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

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