ChemSpider 2D Image | 2-Chloro-4-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine | C14H13Cl2NS

2-Chloro-4-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine

  • Molecular FormulaC14H13Cl2NS
  • Average mass298.231 Da
  • Monoisotopic mass297.014587 Da
  • ChemSpider ID15161071

More details:

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

2-Chlor-4-(4-chlorphenyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin [German] [ACD/IUPAC Name]
2-Chloro-4-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine [ACD/IUPAC Name]
2-Chloro-4-(4-chlorophényl)-6-méthyl-4,5,6,7-tétrahydrothiéno[2,3-c]pyridine [French] [ACD/IUPAC Name]
Thieno[2,3-c]pyridine, 2-chloro-4-(4-chlorophenyl)-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
2-Chloro-4-(4-chloro-phenyl)-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine, HCl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 383.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.6±27.9 °C
Index of Refraction: 1.623
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 114.87
ACD/KOC (pH 5.5): 444.67
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1830.73
ACD/KOC (pH 7.4): 7087.03
Polar Surface Area: 31 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 224.9±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  7.973
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5289 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.450E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -5.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0901
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7973  (months      )
   Biowin4 (Primary Survey Model) :   2.7303  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2518
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8088
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0491 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.92E+004
      Log Koc:  4.840 

 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 = 3.092 (BCF = 1236)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+004  hours   (1221 days)
    Half-Life from Model Lake : 3.199E+005  hours   (1.333E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0374          2.33         1000       
   Water     8.69            1.44e+003    1000       
   Soil      69              2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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