ChemSpider 2D Image | 2-[(1E)-2-Ethoxy-1-propen-1-yl]-1-(3-sulfopropyl)naphtho[1,2-d][1,3]thiazol-1-ium | C19H22NO4S2

2-[(1E)-2-Ethoxy-1-propen-1-yl]-1-(3-sulfopropyl)naphtho[1,2-d][1,3]thiazol-1-ium

  • Molecular FormulaC19H22NO4S2
  • Average mass392.512 Da
  • Monoisotopic mass392.098480 Da
  • ChemSpider ID1361424

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E)-2-Ethoxy-1-propen-1-yl]-1-(3-sulfopropyl)naphtho[1,2-d][1,3]thiazol-1-ium [German] [ACD/IUPAC Name]
2-[(1E)-2-Ethoxy-1-propen-1-yl]-1-(3-sulfopropyl)naphtho[1,2-d][1,3]thiazol-1-ium [ACD/IUPAC Name]
2-[(1E)-2-Éthoxy-1-propén-1-yl]-1-(3-sulfopropyl)naphto[1,2-d][1,3]thiazol-1-ium [French] [ACD/IUPAC Name]
Naphtho[1,2-d]thiazolium, 2-[(1E)-2-ethoxy-1-propen-1-yl]-1-(3-sulfopropyl)- [ACD/Index Name]

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: 5
#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: 104 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-015  (Modified Grain method)
    Subcooled liquid VP: 7.29E-013 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):  1.17
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  965.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3217
   Biowin2 (Non-Linear Model)     :   0.6982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1225
 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):  9.72E-011 Pa (7.29E-013 mm Hg)
  Log Koa (Koawin est  ): 14.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  148 
   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 = 130.7454 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  8822
      Log Koc:  3.946 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.978E+010  hours   (2.074E+009 days)
    Half-Life from Model Lake : 5.431E+011  hours   (2.263E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0151          0.334        1000       
   Water     20.4            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.278           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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