ChemSpider 2D Image | Naphtho[2,3-c]thiophen-4(9H)-one | C12H8OS

Naphtho[2,3-c]thiophen-4(9H)-one

  • Molecular FormulaC12H8OS
  • Average mass200.256 Da
  • Monoisotopic mass200.029587 Da
  • ChemSpider ID379170

More details:

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

Naphtho[2,3-c]thiophen-4(9H)-on [German] [ACD/IUPAC Name]
Naphtho[2,3-c]thiophen-4(9H)-one [ACD/Index Name] [ACD/IUPAC Name]
Naphto[2,3-c]thiophén-4(9H)-one [French] [ACD/IUPAC Name]
31926-65-5 [RN]
9H-benzo[f][2]benzothiol-4-one

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

NSC241146 [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: 354.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.4±22.1 °C
Index of Refraction: 1.672
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 294.76
ACD/KOC (pH 5.5): 2038.23
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 294.76
ACD/KOC (pH 7.4): 2038.23
Polar Surface Area: 45 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 152.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  1.704
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -4.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.5718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2277
   Biowin6 (MITI Non-Linear Model):   0.1387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2502
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 8.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  0.00808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9377 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00466 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 1.434 (BCF = 27.15)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1942  hours   (80.91 days)
    Half-Life from Model Lake :  2.13E+004  hours   (887.6 days)

 Removal In Wastewater Treatment:
    Total removal:              24.12  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.329           9.53         1000       
   Water     16.7            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.84            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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