ChemSpider 2D Image | 4,9-Dihydronaphtho[2,3-c]thiophene | C12H10S

4,9-Dihydronaphtho[2,3-c]thiophene

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID279263

More details:

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

4,9-Dihydronaphtho[2,3-c]thiophen [German] [ACD/IUPAC Name]
4,9-Dihydronaphtho[2,3-c]thiophene [ACD/IUPAC Name]
4,9-Dihydronaphto[2,3-c]thiophène [French] [ACD/IUPAC Name]
Naphtho[2,3-c]thiophene, 4,9-dihydro- [ACD/Index Name]
33608-31-0 [RN]
4,9-dihydrobenzo[f][2]benzothiole

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

NSC241118 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 99.2±4.9 °C
Index of Refraction: 1.651
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.22
ACD/KOC (pH 5.5): 2838.64
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.22
ACD/KOC (pH 7.4): 2838.64
Polar Surface Area: 28 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 155.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000567  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  0.5086
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -2.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.8202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0959
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6240
     BioHC Half-Life (days)     :  42.0767

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 6.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6213 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+004
      Log Koc:  4.044 

 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 = 2.811 (BCF = 646.8)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.003  hours
    Half-Life from Model Lake :      212.7  hours   (8.861 days)

 Removal In Wastewater Treatment:
    Total removal:              60.36  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.86  percent
    Total to Air:                1.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.355           7.01         1000       
   Water     11.7            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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