ChemSpider 2D Image | (5-Chloro-2-thienyl)(2-thienyl)methanone | C9H5ClOS2

(5-Chloro-2-thienyl)(2-thienyl)methanone

  • Molecular FormulaC9H5ClOS2
  • Average mass228.718 Da
  • Monoisotopic mass227.947037 Da
  • ChemSpider ID7184937

More details:

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

(5-Chlor-2-thienyl)(2-thienyl)methanon [German] [ACD/IUPAC Name]
(5-Chloro-2-thienyl)(2-thienyl)methanone [ACD/IUPAC Name]
(5-Chloro-2-thiényl)(2-thiényl)méthanone [French] [ACD/IUPAC Name]
(5-chlorothien-2-yl)(thien-2-yl)methanone
Methanone, (5-chloro-2-thienyl)-2-thienyl- [ACD/Index Name]
(5-chlorothiophen-2-yl)(thiophen-2-yl)methanone
203588-07-2 [RN]
MFCD07782696 [MDL number]

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

ZINC07779450 [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: 359.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 171.3±25.1 °C
Index of Refraction: 1.649
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.73
ACD/KOC (pH 5.5): 1498.13
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.73
ACD/KOC (pH 7.4): 1498.13
Polar Surface Area: 74 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 158.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  36.25
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.088E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -4.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4631
   Biowin2 (Non-Linear Model)     :   0.0625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4352
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 8.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  3.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.00303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7988 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  513
      Log Koc:  2.710 

 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 = 1.103 (BCF = 12.67)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2085  hours   (86.87 days)
    Half-Life from Model Lake : 2.287E+004  hours   (953 days)

 Removal In Wastewater Treatment:
    Total removal:              11.55  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.519           17.3         1000       
   Water     17.2            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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