ChemSpider 2D Image | 1,2-Dihydroacenaphtho[3,4-b]thiophene | C14H10S

1,2-Dihydroacenaphtho[3,4-b]thiophene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID4932923

More details:






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

1,2-Dihydroacenaphtho[3,4-b]thiophen [German] [ACD/IUPAC Name]
1,2-Dihydroacenaphtho[3,4-b]thiophene [ACD/IUPAC Name]
1,2-Dihydroacénaphto[3,4-b]thiophène [French] [ACD/IUPAC Name]
Acenaphtho[3,4-b]thiophene, 1,2-dihydro- [ACD/Index Name]
Acenaphtho[4,3-b]thiophene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 147.8±6.3 °C
Index of Refraction: 1.802
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4744.48
ACD/KOC (pH 5.5): 14893.92
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4744.48
ACD/KOC (pH 7.4): 14893.92
Polar Surface Area: 28 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 158.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-006  (Modified Grain method)
    Subcooled liquid VP: 7.04E-005 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):  0.1208
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7568
   Biowin2 (Non-Linear Model)     :   0.7644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0244
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0199
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9012
     BioHC Half-Life (days)     : 796.6020

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00939 Pa (7.04E-005 mm Hg)
  Log Koa (Koawin est  ): 8.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  5.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0114 
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.0045 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9919 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 3.263 (BCF = 1834)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      58.08  hours   (2.42 days)
    Half-Life from Model Lake :      755.2  hours   (31.47 days)

 Removal In Wastewater Treatment:
    Total removal:              81.96  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.15  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.29            9.88         1000       
   Water     10              900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  31.6            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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