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ChemSpider 2D Image | 4-bromothiophene-2-carbaldehyde 1,3-benzothiazol-2-ylhydrazone | C12H8BrN3S2

4-bromothiophene-2-carbaldehyde 1,3-benzothiazol-2-ylhydrazone

  • Molecular FormulaC12H8BrN3S2
  • Average mass338.246 Da
  • Monoisotopic mass336.934296 Da
  • ChemSpider ID7899805

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{(2E)-2-[(4-Brom-2-thienyl)methylen]hydrazino}-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-{(2E)-2-[(4-Bromo-2-thienyl)methylene]hydrazino}-1,3-benzothiazole [ACD/IUPAC Name]
2-{(2E)-2-[(4-Bromo-2-thiényl)méthylène]hydrazino}-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde, 4-bromo-, 2-(2-benzothiazolyl)hydrazone [ACD/Index Name]
4-bromothiophene-2-carbaldehyde 1,3-benzothiazol-2-ylhydrazone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 470.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.6±31.5 °C
Index of Refraction: 1.784
Molar Refractivity: 82.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1666.54
ACD/KOC (pH 5.5): 7037.33
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1667.81
ACD/KOC (pH 7.4): 7042.70
Polar Surface Area: 94 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 196.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 9.09E-007 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):  2.36
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -9.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4762
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0878
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2966
 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):  0.000121 Pa (9.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3162 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.031E+005
      Log Koc:  5.308 

 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 = 2.447 (BCF = 279.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.742E+008  hours   (7.26E+006 days)
    Half-Life from Model Lake : 1.901E+009  hours   (7.92E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       9.79e-005       1.52         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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