ChemSpider 2D Image | 5-Bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)nicotinamide | C15H12BrN3OS

5-Bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)nicotinamide

  • Molecular FormulaC15H12BrN3OS
  • Average mass362.244 Da
  • Monoisotopic mass360.988434 Da
  • ChemSpider ID998400

More details:

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

3-Pyridinecarboxamide, 5-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)- [ACD/Index Name]
5-Brom-N-(3-cyan-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)nicotinamid [German] [ACD/IUPAC Name]
5-Bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)nicotinamide [ACD/IUPAC Name]
5-Bromo-N-(3-cyano-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)nicotinamide [French] [ACD/IUPAC Name]
(5-bromo(3-pyridyl))-N-(3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))carboxamide
342014-25-9 [RN]
5-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
AC1LMKQ3
AC1Q25BS
AGN-PC-0K1O5S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00939863 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 461.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.9±28.7 °C
    Index of Refraction: 1.684
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.46
    ACD/KOC (pH 5.5): 2254.96
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.40
    ACD/KOC (pH 7.4): 2254.61
    Polar Surface Area: 94 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 75.9±5.0 dyne/cm
    Molar Volume: 222.7±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  3.514
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -13.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8815
   Biowin2 (Non-Linear Model)     :   0.9203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8348  (months      )
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0088
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1412
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 16.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  6.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2219 E-12 cm3/molecule-sec
      Half-Life =     2.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1835
      Log Koc:  3.264 

 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 = 1.916 (BCF = 82.34)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+011  hours   (2.066E+010 days)
    Half-Life from Model Lake :  5.41E+012  hours   (2.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       6.87e-007       49.2         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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