ChemSpider 2D Image | N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide | C14H16N2O2S

N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

  • Molecular FormulaC14H16N2O2S
  • Average mass276.354 Da
  • Monoisotopic mass276.093262 Da
  • ChemSpider ID2243453

More details:

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

Cycloocta[b]thiophene-2-carboxamide, 4,5,6,7,8,9-hexahydro-N-3-isoxazolyl- [ACD/Index Name]
N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide [ACD/IUPAC Name]
N-(1,2-Oxazol-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-2-carboxamide [French] [ACD/IUPAC Name]
4,5,6,7,8,9-Hexahydro-cycloocta[b]thiophene-2-carboxylic acid isoxazol-3-ylamide
MFCD06624953
N-3-isoxazolyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
N-isoxazol-3-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

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

MLS000065877 [DBID]
SMR000080586 [DBID]
ZINC04195926 [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: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.7±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.39
ACD/KOC (pH 5.5): 1490.63
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.38
ACD/KOC (pH 7.4): 1490.61
Polar Surface Area: 83 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 216.1±3.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.04E-007 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):  66.59
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  958.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.918E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -9.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8261
   Biowin2 (Non-Linear Model)     :   0.8552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7163
 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):  9.39E-005 Pa (7.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.536 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.0889 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.473 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5987
      Log Koc:  3.777 

 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 = 1.466 (BCF = 29.24)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+008  hours   (7.016E+006 days)
    Half-Life from Model Lake : 1.837E+009  hours   (7.654E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.000116        0.644        1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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