ChemSpider 2D Image | N'-[(5-Bromo-2-thienyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide | C14H13BrN2OS2

N'-[(5-Bromo-2-thienyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

  • Molecular FormulaC14H13BrN2OS2
  • Average mass369.300 Da
  • Monoisotopic mass367.965271 Da
  • ChemSpider ID4357476

More details:

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

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-, 2-[(5-bromo-2-thienyl)methylene]hydrazide [ACD/Index Name]
N'-[(5-Brom-2-thienyl)methylen]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(5-Bromo-2-thienyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide [ACD/IUPAC Name]
N'-[(5-Bromo-2-thiényl)méthylène]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 933.78
ACD/KOC (pH 5.5): 4652.67
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 933.77
ACD/KOC (pH 7.4): 4652.60
Polar Surface Area: 98 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 220.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  1.489
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4614
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2471  (months      )
   Biowin4 (Primary Survey Model) :   3.1614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1280
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1247
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  2.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.2330 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.924E+004
      Log Koc:  4.773 

 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 = 2.457 (BCF = 286.7)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.262E+007  hours   (1.776E+006 days)
    Half-Life from Model Lake : 4.649E+008  hours   (1.937E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0038          0.583        1000       
   Water     9.48            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  3.63            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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