ChemSpider 2D Image | 2-[(E)-{3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | C21H19BrN4OS

2-[(E)-{3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

  • Molecular FormulaC21H19BrN4OS
  • Average mass455.371 Da
  • Monoisotopic mass454.046295 Da
  • ChemSpider ID7874601

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{3-[(4-Brom-1H-pyrazol-1-yl)methyl]-4-methoxybenzyliden}amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonitril [German] [ACD/IUPAC Name]
2-[(E)-{3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxybenzylidene}amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile [ACD/IUPAC Name]
2-[(E)-{3-[(4-Bromo-1H-pyrazol-1-yl)méthyl]-4-méthoxybenzylidène}amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbonitrile [French] [ACD/IUPAC Name]
2-{[(E)-{3-[(4-Bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Benzo[b]thiophene-3-carbonitrile, 2-[[(1E)-[3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl]methylene]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-((1E)-2-{3-[(4-bromopyrazolyl)methyl]-4-methoxyphenyl}-1-azavinyl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile
2-[(E)-[3-[(4-BROMOPYRAZOL-1-YL)METHYL]-4-METHOXYPHENYL]METHYLIDENEAMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE
2-{[(E)-{3-[(4-bromo-1H-pyrazol-1-yl)methyl]-4-methoxyphenyl}methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
2-{[3-(4-Bromo-pyrazol-1-ylmethyl)-4-methoxy-benzylidene]-amino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile

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

A1858/0078169 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 691.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 372.2±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8325.53
ACD/KOC (pH 5.5): 22259.27
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8346.21
ACD/KOC (pH 7.4): 22314.57
Polar Surface Area: 91 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 306.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-009 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):  0.002123
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.053E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -9.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9135
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8393  (months      )
   Biowin4 (Primary Survey Model) :   2.9792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2324
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0013
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  96.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0164 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.067E+005
      Log Koc:  5.487 

 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 = 3.295 (BCF = 1973)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+008  hours   (5.384E+006 days)
    Half-Life from Model Lake :  1.41E+009  hours   (5.873E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0115          4.07         1000       
   Water     5.71            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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