ChemSpider 2D Image | 3-Allyl-2-{(1E)-2-[(Z)-(3-allyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-buten-1-yl}-1,3-benzothiazol-3-ium | C25H25N2S2

3-Allyl-2-{(1E)-2-[(Z)-(3-allyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-buten-1-yl}-1,3-benzothiazol-3-ium

  • Molecular FormulaC25H25N2S2
  • Average mass417.609 Da
  • Monoisotopic mass417.145355 Da
  • ChemSpider ID20196516

  • Charge - Charge

More details:

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

3-Allyl-2-{(1E)-2-[(Z)-(3-allyl-1,3-benzothiazol-2(3H)-yliden)methyl]-1-buten-1-yl}-1,3-benzothiazol-3-ium [German] [ACD/IUPAC Name]
3-Allyl-2-{(1E)-2-[(Z)-(3-allyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-1-buten-1-yl}-1,3-benzothiazol-3-ium [ACD/IUPAC Name]
3-Allyl-2-{(1E)-2-[(Z)-(3-allyl-1,3-benzothiazol-2(3H)-ylidène)méthyl]-1-butén-1-yl}-1,3-benzothiazol-3-ium [French] [ACD/IUPAC Name]
Benzothiazolium, 3-(2-propen-1-yl)-2-[(1E)-2-[(Z)-[3-(2-propen-1-yl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]- [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: 2
#H bond donors: 0
#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: 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) =  8.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-011  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.0001509
       log Kow used: 8.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00032268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.43  (KowWin est)
  Log Kaw used:  -4.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3435
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0215  (months      )
   Biowin4 (Primary Survey Model) :   2.9572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3512
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5920
 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):  3.12E-007 Pa (2.34E-009 mm Hg)
  Log Koa (Koawin est  ): 12.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5283 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    65.579994 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     25.164 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+007
      Log Koc:  7.172 

 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 = 2.853 (BCF = 712.8)
       log Kow used: 8.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1754  hours   (73.08 days)
    Half-Life from Model Lake :  1.93E+004  hours   (804.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00306         0.304        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement