ChemSpider 2D Image | N-Cyclohexyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide | C16H20N2O2S

N-Cyclohexyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide

  • Molecular FormulaC16H20N2O2S
  • Average mass304.407 Da
  • Monoisotopic mass304.124542 Da
  • ChemSpider ID2192576

More details:

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

2H-1,4-Benzothiazine-2-acetamide, N-cyclohexyl-3,4-dihydro-3-oxo- [ACD/Index Name]
N-Cyclohexyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acétamide [French] [ACD/IUPAC Name]
101586-65-6 [RN]
AC1MFGMX
AGN-PC-0JVZWQ
AKOS000634557
AKOS016301474
MolPort-000-470-325
More...

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

AJ-292/41008051 [DBID]
BAS 03787448 [DBID]
EU-0031473 [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: 583.2±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.5±27.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.40
    ACD/KOC (pH 5.5): 447.11
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.40
    ACD/KOC (pH 7.4): 447.11
    Polar Surface Area: 84 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 240.6±5.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-009 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):  137.1
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4180  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8194  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2656
   Biowin6 (MITI Non-Linear Model):   0.0656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1766
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 13.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.2176 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686.1
      Log Koc:  2.836 

 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 = 1.037 (BCF = 10.88)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+010  hours   (5.586E+008 days)
    Half-Life from Model Lake : 1.462E+011  hours   (6.093E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000419        3.24         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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