ChemSpider 2D Image | N-(2-Methylcyclohexyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide | C19H21NOS2

N-(2-Methylcyclohexyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID20293988

More details:

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

4H-Thieno[3,2-c][1]benzothiopyran-2-carboxamide, N-(2-methylcyclohexyl)- [ACD/Index Name]
N-(2-Methylcyclohexyl)-4H-thieno[3,2-c]thiochromen-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Methylcyclohexyl)-4H-thieno[3,2-c]thiochromene-2-carboxamide [ACD/IUPAC Name]
N-(2-Méthylcyclohexyl)-4H-thiéno[3,2-c]thiochromène-2-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.8±28.7 °C
Index of Refraction: 1.659
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4920.10
ACD/KOC (pH 5.5): 15286.48
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4920.10
ACD/KOC (pH 7.4): 15286.48
Polar Surface Area: 83 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 268.3±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.003803
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -9.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.6947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0936
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6970
 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):  6.64E-007 Pa (4.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6845 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.694E+004
      Log Koc:  4.567 

 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 = 3.935 (BCF = 8618)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.075E+008  hours   (8.645E+006 days)
    Half-Life from Model Lake : 2.263E+009  hours   (9.431E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.0052          5.17         1000       
   Water     3.25            900          1000       
   Soil      47.6            1.8e+003     1000       
   Sediment  49.1            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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