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ChemSpider 2D Image | 3-Chlor-1-benzothiophen-2-carbonitril | C9H4ClNS

3-Chlor-1-benzothiophen-2-carbonitril

  • Molecular FormulaC9H4ClNS
  • Average mass193.653 Da
  • Monoisotopic mass192.975296 Da
  • ChemSpider ID2998304

More details:

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

28989-29-9 [RN]
3-Chlor-1-benzothiophen-2-carbonitril
3-Chlor-1-benzothiophen-2-carbonitril [German] [ACD/IUPAC Name]
3-Chloro-1-benzothiophene-2-carbonitrile [ACD/IUPAC Name]
3-Chloro-1-benzothiophène-2-carbonitrile [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carbonitrile, 3-chloro- [ACD/Index Name]
3-Chloro-benzo[b]thiophene-2-carbonitrile
MFCD00631175 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 356.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 169.2±22.3 °C
    Index of Refraction: 1.691
    Molar Refractivity: 51.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 491.38
    ACD/KOC (pH 5.5): 2938.47
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 491.38
    ACD/KOC (pH 7.4): 2938.47
    Polar Surface Area: 52 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 61.8±5.0 dyne/cm
    Molar Volume: 135.5±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000444 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):  49.19
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0670 E-12 cm3/molecule-sec
      Half-Life =     5.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.3
      Log Koc:  2.999 

 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 = 1.749 (BCF = 56.12)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      398.9  hours   (16.62 days)
    Half-Life from Model Lake :       4468  hours   (186.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.40  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            124          1000       
   Water     18.1            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.619           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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