ChemSpider 2D Image | 4-Ethyl-2-phenyl-5,6-dihydro-4H-1,3-thiazin-4-ol | C12H15NOS

4-Ethyl-2-phenyl-5,6-dihydro-4H-1,3-thiazin-4-ol

  • Molecular FormulaC12H15NOS
  • Average mass221.319 Da
  • Monoisotopic mass221.087433 Da
  • ChemSpider ID413076

More details:

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

4-Ethyl-2-phenyl-5,6-dihydro-4H-1,3-thiazin-4-ol [ACD/IUPAC Name]
4-Ethyl-2-phenyl-5,6-dihydro-4H-1,3-thiazin-4-ol [German] [ACD/IUPAC Name]
4-Éthyl-2-phényl-5,6-dihydro-4H-1,3-thiazin-4-ol [French] [ACD/IUPAC Name]
4H-1,3-Thiazin-4-ol, 4-ethyl-5,6-dihydro-2-phenyl- [ACD/Index Name]
4-ethyl-4-hydroxy-2-phenyl-4H-5,6-dihydro-1,3-thiazine

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

AIDS064787 [DBID]
AIDS-064787 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 340.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.6±27.9 °C
Index of Refraction: 1.599
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.74
ACD/KOC (pH 5.5): 334.63
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.04
ACD/KOC (pH 7.4): 338.91
Polar Surface Area: 58 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 189.7±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 9.5E-006 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):  5.379
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -6.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5863
   Biowin2 (Non-Linear Model)     :   0.4855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2517
   Biowin6 (MITI Non-Linear Model):   0.1254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0507
 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):  0.00127 Pa (9.5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0788 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1786 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  892.6
      Log Koc:  2.951 

 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 = 2.725 (BCF = 531.4)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+005  hours   (1.156E+004 days)
    Half-Life from Model Lake : 3.026E+006  hours   (1.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0222          11.1         1000       
   Water     10.4            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  6.98            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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