ChemSpider 2D Image | 2-[(2E)-2-(2-Thienylmethylene)hydrazino]-1,3-benzothiazole | C12H9N3S2

2-[(2E)-2-(2-Thienylmethylene)hydrazino]-1,3-benzothiazole

  • Molecular FormulaC12H9N3S2
  • Average mass259.350 Da
  • Monoisotopic mass259.023773 Da
  • ChemSpider ID7833228

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(2E)-(2-Thienylmethylene)hydrazono]-2,3-dihydro-1,3-benzothiazole
2-[(2E)-2-(2-Thienylmethylen)hydrazino]-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-[(2E)-2-(2-Thienylmethylene)hydrazino]-1,3-benzothiazole [ACD/IUPAC Name]
2-[(2E)-2-(2-Thiénylméthylène)hydrazino]-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-thiophenecarbaldehyde N-(1,3-benzothiazol-2-yl)hydrazone
2-Thiophenecarboxaldehyde, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
2-thiophenecarboxaldehyde, 2-[(2Z)-2(3H)-benzothiazolylidene]hydrazone
(2Z)-2-[(2E)-(thiophen-2-ylmethylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole
2-(2-(Thiophen-2-ylmethylene)hydrazinyl)benzo[d]thiazole
2-thiophenecarbaldehyde 1,3-benzothiazol-2-ylhydrazone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 427.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.2±26.5 °C
    Index of Refraction: 1.753
    Molar Refractivity: 75.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.73
    ACD/KOC (pH 5.5): 2595.10
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 414.61
    ACD/KOC (pH 7.4): 2600.58
    Polar Surface Area: 94 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 60.5±7.0 dyne/cm
    Molar Volume: 183.4±7.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-006 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):  39.08
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.251 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6241
   Biowin2 (Non-Linear Model)     :   0.3376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0116
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2012
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6929 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+005
      Log Koc:  5.098 

 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 = 1.761 (BCF = 57.73)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.083E+007  hours   (2.535E+006 days)
    Half-Life from Model Lake : 6.636E+008  hours   (2.765E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00014         1.44         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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