ChemSpider 2D Image | 6-Chloro-2-phenyl-8,8a-dihydro-3aH-indeno[1,2-d][1,3]thiazol-3a-ol | C16H12ClNOS

6-Chloro-2-phenyl-8,8a-dihydro-3aH-indeno[1,2-d][1,3]thiazol-3a-ol

  • Molecular FormulaC16H12ClNOS
  • Average mass301.791 Da
  • Monoisotopic mass301.032806 Da
  • ChemSpider ID8058512

More details:






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

3aH-Indeno[1,2-d]thiazol-3a-ol, 6-chloro-8,8a-dihydro-2-phenyl- [ACD/Index Name]
6-Chlor-2-phenyl-8,8a-dihydro-3aH-indeno[1,2-d][1,3]thiazol-3a-ol [German] [ACD/IUPAC Name]
6-Chloro-2-phenyl-8,8a-dihydro-3aH-indeno[1,2-d][1,3]thiazol-3a-ol [ACD/IUPAC Name]
6-Chloro-2-phényl-8,8a-dihydro-3aH-indéno[1,2-d][1,3]thiazol-3a-ol [French] [ACD/IUPAC Name]
262376-75-0 [RN]
HMR1426
HMR-1426
NOCAS_47338

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 483.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.1±31.5 °C
Index of Refraction: 1.732
Molar Refractivity: 82.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 237.81
ACD/KOC (pH 5.5): 1747.71
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 237.86
ACD/KOC (pH 7.4): 1748.07
Polar Surface Area: 58 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 207.3±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-009  (Modified Grain method)
    Subcooled liquid VP: 7.31E-008 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):  0.5856
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59676 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.485E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4366
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1690  (months      )
   Biowin4 (Primary Survey Model) :   3.1632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  9.75E-006 Pa (7.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1435 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.026 

 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 = 3.187 (BCF = 1538)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+006  hours   (6.054E+004 days)
    Half-Life from Model Lake : 1.585E+007  hours   (6.605E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0178          1.65         1000       
   Water     7.33            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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