ChemSpider 2D Image | Etasuline | C16H15ClN2S

Etasuline

  • Molecular FormulaC16H15ClN2S
  • Average mass302.822 Da
  • Monoisotopic mass302.064453 Da
  • ChemSpider ID181033

More details:

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

16781-39-8 [RN]
4H-3,1-Benzothiazin-2-amine, 6-chloro-N-ethyl-4-phenyl- [ACD/Index Name]
6-Chlor-N-ethyl-4-phenyl-4H-3,1-benzothiazin-2-amin [German] [ACD/IUPAC Name]
6-Chloro-N-ethyl-4-phenyl-4H-3,1-benzothiazin-2-amine [ACD/IUPAC Name]
6-Chloro-N-éthyl-4-phényl-4H-3,1-benzothiazin-2-amine [French] [ACD/IUPAC Name]
Etasuline [INN]
Etasuline, (R)-
Etasuline, (S)-
J4LUG3IAAN
UNII:J4LUG3IAAN
More...

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

2845 [DBID]
82HVY82431 [DBID]
WJM15A06J6 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±31.5 °C
Index of Refraction: 1.655
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1554.96
ACD/KOC (pH 5.5): 6523.28
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1708.32
ACD/KOC (pH 7.4): 7166.63
Polar Surface Area: 50 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 237.0±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  0.4121
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -7.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6201
   Biowin2 (Non-Linear Model)     :   0.2067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0879
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3214
 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):  0.000777 Pa (5.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.8242 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 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): 0.179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.268E+005
      Log Koc:  5.356 

 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 = 3.319 (BCF = 2085)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+006  hours   (6.471E+004 days)
    Half-Life from Model Lake : 1.694E+007  hours   (7.06E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.00391         1.41         1000       
   Water     7.25            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  26.5            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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