ChemSpider 2D Image | 2,4-Diphenyl-6-propyl-6H-1,3-thiazine | C19H19NS

2,4-Diphenyl-6-propyl-6H-1,3-thiazine

  • Molecular FormulaC19H19NS
  • Average mass293.426 Da
  • Monoisotopic mass293.123810 Da
  • ChemSpider ID286329

More details:

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

2,4-Diphenyl-6-propyl-6H-1,3-thiazin [German] [ACD/IUPAC Name]
2,4-Diphenyl-6-propyl-6H-1,3-thiazine [ACD/IUPAC Name]
2,4-Diphényl-6-propyl-6H-1,3-thiazine [French] [ACD/IUPAC Name]
6H-1,3-Thiazine, 2,4-diphenyl-6-propyl- [ACD/Index Name]
59824-89-4 [RN]
6H-1,3-THIAZINE,2,4-DIPHENYL-6-PROPYL-

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

NSC282487 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 213.2±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9354.42
ACD/KOC (pH 5.5): 24199.33
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9372.40
ACD/KOC (pH 7.4): 24245.87
Polar Surface Area: 38 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 271.3±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.008031
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -4.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8640
   Biowin2 (Non-Linear Model)     :   0.9198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0392
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  0.000664 Pa (4.98E-006 mm Hg)
  Log Koa (Koawin est  ): 12.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00452 
       Octanol/air (Koa) model:  0.293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3104 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+006
      Log Koc:  6.134 

 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 = 4.418 (BCF = 2.616e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2515  hours   (104.8 days)
    Half-Life from Model Lake : 2.758E+004  hours   (1149 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0186          1.23         1000       
   Water     2.03            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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