ChemSpider 2D Image | 3-Ethyl-2-[(1Z,3E,5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-pentadien-1-yl]-1,3-benzothiazol-3-ium | C23H23N2S2

3-Ethyl-2-[(1Z,3E,5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-pentadien-1-yl]-1,3-benzothiazol-3-ium

  • Molecular FormulaC23H23N2S2
  • Average mass391.572 Da
  • Monoisotopic mass391.129730 Da
  • ChemSpider ID10134
  • Charge - Charge


More details:






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

3-Ethyl-2-[(1Z,3E,5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-pentadien-1-yl]-1,3-benzothiazol-3-ium [ACD/IUPAC Name]
3-Ethyl-2-[(1E,3E,5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium
3-Ethyl-2-[(1Z,3E,5E)-5-(3-ethyl-1,3-benzothiazol-2(3H)-yliden)-1,3-pentadien-1-yl]-1,3-benzothiazol-3-ium [German] [ACD/IUPAC Name]
3-Éthyl-2-[(1Z,3E,5E)-5-(3-éthyl-1,3-benzothiazol-2(3H)-ylidène)-1,3-pentadién-1-yl]-1,3-benzothiazol-3-ium [French] [ACD/IUPAC Name]
7187-55-5 [RN]
Benzothiazolium, 3-ethyl-2-(5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadienyl)-
Benzothiazolium, 3-ethyl-2-[(1E,3E,5E)-5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]-
Benzothiazolium, 3-ethyl-2-[(1Z,3E,5E)-5-(3-ethyl-2(3H)-benzothiazolylidene)-1,3-pentadien-1-yl]- [ACD/Index Name]
3,3'-diethylthiadicarbocyanine
3-ethyl-2-[5-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L-01748 [DBID]
NSC221154 [DBID]
NSC26010 [DBID]
ZINC01628132 [DBID]
ZINC02545302 [DBID]

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: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#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: 61 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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-011  (Modified Grain method)
    Subcooled liquid VP: 5.57E-009 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):  0.001505
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.359E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -4.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3559
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0790  (months      )
   Biowin4 (Primary Survey Model) :   2.9948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3413
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4770
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 12.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  0.399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.1806 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.751E+006
      Log Koc:  6.677 

 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 = 4.196 (BCF = 1.572e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2734  hours   (113.9 days)
    Half-Life from Model Lake :     3E+004  hours   (1250 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00889         0.912        1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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