ChemSpider 2D Image | 2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(2-thienyl)ethanone | C9H9NOS2

2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(2-thienyl)ethanone

  • Molecular FormulaC9H9NOS2
  • Average mass211.304 Da
  • Monoisotopic mass211.012558 Da
  • ChemSpider ID2083990

More details:

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

2-(4,5-dihydro-1,3-thiazol-2-yl)-1-(2-thienyl)-1-ethanone
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(2-thienyl)ethanon [German] [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(2-thienyl)ethanone [ACD/IUPAC Name]
2-(4,5-Dihydro-1,3-thiazol-2-yl)-1-(2-thiényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4,5-dihydro-2-thiazolyl)-1-(2-thienyl)- [ACD/Index Name]

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

ZINC01023954 [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: 380.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.8±22.3 °C
Index of Refraction: 1.699
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.64
ACD/KOC (pH 5.5): 174.89
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 7.4): 179.48
Polar Surface Area: 83 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 151.4±7.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000365 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):  59.16
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.256E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -7.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6538
   Biowin2 (Non-Linear Model)     :   0.3906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3148
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0561
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 10.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  0.00535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7192 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.3
      Log Koc:  2.758 

 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 = 0.994 (BCF = 9.866)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.886E+005  hours   (1.619E+004 days)
    Half-Life from Model Lake :  4.24E+006  hours   (1.766E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0159          14.5         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.539           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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