ChemSpider 2D Image | 7-Chlorothieno[3,2-b]pyridine | C7H4ClNS

7-Chlorothieno[3,2-b]pyridine

  • Molecular FormulaC7H4ClNS
  • Average mass169.631 Da
  • Monoisotopic mass168.975296 Da
  • ChemSpider ID9450251

More details:

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

69627-03-8 [RN]
7-Chlorothieno[3,2-b]pyridine [ACD/IUPAC Name]
7-Chlorothiéno[3,2-b]pyridine [French] [ACD/IUPAC Name]
7-Chlorthieno[3,2-b]pyridin [German] [ACD/IUPAC Name]
Thieno[3,2-b]pyridine, 7-chloro- [ACD/Index Name]
[69627-03-8] [RN]
1-(5,6,7,8-Tetrahydronaphthalen-2-yl)pentan-1-one
69027-03-8 [RN]
7-chlorothieno 3 2-b pyridine
7-chlorothieno(3,2-b)pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 257.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 109.5±21.8 °C
    Index of Refraction: 1.696
    Molar Refractivity: 45.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.72
    ACD/KOC (pH 5.5): 910.58
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.94
    ACD/KOC (pH 7.4): 912.68
    Polar Surface Area: 41 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 118.2±3.0 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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00244  (Modified Grain method)
    Subcooled liquid VP: 0.0069 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):  366.4
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4773.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4844
   Biowin2 (Non-Linear Model)     :   0.1954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.1081
 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):  0.92 Pa (0.0069 mm Hg)
  Log Koa (Koawin est  ): 7.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-006 
       Octanol/air (Koa) model:  8.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  0.000706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1038 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.308 (BCF = 20.31)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2754  hours   (114.8 days)
    Half-Life from Model Lake : 3.015E+004  hours   (1256 days)

 Removal In Wastewater Treatment:
    Total removal:               3.47  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.425           12.2         1000       
   Water     20.9            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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