ChemSpider 2D Image | 4-Bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-1-ethyl-1H-pyrazole-3-carboxamide | C16H16BrN5OS2

4-Bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-1-ethyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC16H16BrN5OS2
  • Average mass438.365 Da
  • Monoisotopic mass436.997955 Da
  • ChemSpider ID1031339

More details:

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

1H-Pyrazole-3-carboxamide, 4-bromo-N-[[(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)amino]thioxomethyl]-1-ethyl- [ACD/Index Name]
4-Brom-N-[(3-cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-1-ethyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-1-ethyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Bromo-N-[(3-cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)carbamothioyl]-1-éthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(4-bromo-1-ethylpyrazol-3-yl)-N-{[(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))amino]thioxomethyl}carboxamide
1-(4-Bromo-1-ethyl-1H-pyrazole-3-carbonyl)-3-(3-cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-thiourea
492425-57-7 [RN]
4-bromo-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
4-bromo-N-{[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino]carbonothioyl}-1-ethyl-1H-pyrazole-3-carboxamide
AC1LNQTN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017470 [DBID]

    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: 1.766
    Molar Refractivity: 107.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 74.28
    ACD/KOC (pH 5.5): 608.51
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 3.28
    ACD/KOC (pH 7.4): 26.83
    Polar Surface Area: 143 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 258.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.07496
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2100
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8266  (months      )
   Biowin4 (Primary Survey Model) :   3.3375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9305
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  2.48E+005 
   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 =  32.3837 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  150.7
      Log Koc:  2.178 

 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 = 2.997 (BCF = 993.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.021E+011  hours   (3.342E+010 days)
    Half-Life from Model Lake :  8.75E+012  hours   (3.646E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       8.03e-005       7.93         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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