ChemSpider 2D Image | 2-Bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile | C8H2BrClN2S

2-Bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile

  • Molecular FormulaC8H2BrClN2S
  • Average mass273.537 Da
  • Monoisotopic mass271.881042 Da
  • ChemSpider ID19912036

More details:

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

2-Brom-4-chlorthieno[3,2-c]pyridin-7-carbonitril [German] [ACD/IUPAC Name]
2-Bromo-4-chlorothieno[3,2-c]pyridine-7-carbonitrile [ACD/IUPAC Name]
2-Bromo-4-chlorothiéno[3,2-c]pyridine-7-carbonitrile [French] [ACD/IUPAC Name]
690635-43-9 [RN]
Thieno[3,2-c]pyridine-7-carbonitrile, 2-bromo-4-chloro- [ACD/Index Name]
[690635-43-9] [RN]
1,2-Dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole [ACD/IUPAC Name]
2-bromo-4-chloro-Thieno[3,2-c]pyridine-7-carbonitrile
95%
MFCD20484355 [MDL number]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 415.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.2±27.3 °C
    Index of Refraction: 1.746
    Molar Refractivity: 57.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.22
    ACD/KOC (pH 5.5): 1404.65
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.22
    ACD/KOC (pH 7.4): 1404.65
    Polar Surface Area: 65 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 82.8±5.0 dyne/cm
    Molar Volume: 141.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-006  (Modified Grain method)
    Subcooled liquid VP: 5.88E-005 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):  23.81
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.926E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6316
   Biowin2 (Non-Linear Model)     :   0.5188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.0690  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1594
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  0.00784 Pa (5.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  9.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.00776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8780 E-12 cm3/molecule-sec
      Half-Life =    12.182 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1615
      Log Koc:  3.208 

 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 = 1.644 (BCF = 44.07)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+004  hours   (599.6 days)
    Half-Life from Model Lake : 1.571E+005  hours   (6547 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.277           292          1000       
   Water     11.4            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.315           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


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