ChemSpider 2D Image | N-(3,4-Dihydro-2H-thiochromen-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide | C19H21NOS2

N-(3,4-Dihydro-2H-thiochromen-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID11743185

More details:

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

4H-Cyclohepta[b]thiophene-2-carboxamide, N-(3,4-dihydro-2H-1-benzothiopyran-4-yl)-5,6,7,8-tetrahydro- [ACD/Index Name]
N-(3,4-Dihydro-2H-thiochromen-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(3,4-Dihydro-2H-thiochromen-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide [ACD/IUPAC Name]
N-(3,4-Dihydro-2H-thiochromén-4-yl)-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-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: 508.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.3±30.1 °C
Index of Refraction: 1.661
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: 5.46
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3009.43
ACD/KOC (pH 5.5): 10752.13
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3009.43
ACD/KOC (pH 7.4): 10752.13
Polar Surface Area: 83 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 267.7±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  0.4277
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.952
      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)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9940
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  220 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7713 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.051E+005
      Log Koc:  5.484 

 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 = 3.087 (BCF = 1222)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.78E+008  hours   (1.992E+007 days)
    Half-Life from Model Lake : 5.215E+009  hours   (2.173E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.00152         0.548        1000       
   Water     8.82            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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