ChemSpider 2D Image | (2Z)-2-(1,3-Benzothiazol-2(3H)-ylidene)-3-(1,4-dioxo-1,4-dihydro-6-phthalazinyl)-5-[(E)-2-phenylvinyl]-2,3-dihydro-1H-tetrazol-2-ium | C24H16N7O2S

(2Z)-2-(1,3-Benzothiazol-2(3H)-ylidene)-3-(1,4-dioxo-1,4-dihydro-6-phthalazinyl)-5-[(E)-2-phenylvinyl]-2,3-dihydro-1H-tetrazol-2-ium

  • Molecular FormulaC24H16N7O2S
  • Average mass466.494 Da
  • Monoisotopic mass466.108063 Da
  • ChemSpider ID4484145

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(1,3-Benzothiazol-2(3H)-yliden)-3-(1,4-dioxo-1,4-dihydro-6-phthalazinyl)-5-[(E)-2-phenylvinyl]-2,3-dihydro-1H-tetrazol-2-ium [German] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzothiazol-2(3H)-ylidène)-3-(1,4-dioxo-1,4-dihydro-6-phtalazinyl)-5-[(E)-2-phénylvinyl]-2,3-dihydro-1H-tétrazol-2-ium [French] [ACD/IUPAC Name]
(2Z)-2-(1,3-Benzothiazol-2(3H)-ylidene)-3-(1,4-dioxo-1,4-dihydro-6-phthalazinyl)-5-[(E)-2-phenylvinyl]-2,3-dihydro-1H-tetrazol-2-ium [ACD/IUPAC Name]
1H-Tetrazolium, 2-(2(3H)-benzothiazolylidene)-3-(1,4-dihydro-1,4-dioxo-6-phthalazinyl)-2,3-dihydro-5-[(E)-2-phenylethenyl]-, (2Z)- [ACD/Index Name]
3-(1,3-benzothiazol-2-yl)-2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)-5-[(E)-2-phenylethenyl]-3H-1,2λ5,3,4-tetrazol-2-ylium
3-(1,3-BENZOTHIAZOL-2-YL)-2-(1,4-DIOXO-1,2,3,4-TETRAHYDROPHTHALAZIN-6-YL)-5-[(E)-2-PHENYLVINYL]-3H-TETRAAZOL-2-IUM
O16

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

LI7 [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: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#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: 127 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) =  -3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  946.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-024  (Modified Grain method)
    Subcooled liquid VP: 2.78E-020 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):  1e+006
       log Kow used: -3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-030 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.72  (KowWin est)
  Log Kaw used:  -24.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4198
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0553  (months      )
   Biowin4 (Primary Survey Model) :   3.0712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9535
 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):  3.71E-018 Pa (2.78E-020 mm Hg)
  Log Koa (Koawin est  ): 20.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+011 
       Octanol/air (Koa) model:  6.61E+007 
   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 = 152.2028 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 159.8028 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.803 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.66E+007
      Log Koc:  7.425 

 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: -3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.31E+022  hours   (3.046E+021 days)
    Half-Life from Model Lake : 7.974E+023  hours   (3.323E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.05e-005       1.58         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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