ChemSpider 2D Image | 5-Methylnaphtho[2,1-b]thiophene | C13H10S

5-Methylnaphtho[2,1-b]thiophene

  • Molecular FormulaC13H10S
  • Average mass198.283 Da
  • Monoisotopic mass198.050323 Da
  • ChemSpider ID4934118

More details:

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

5-Methylnaphtho[2,1-b]thiophen [German] [ACD/IUPAC Name]
5-Methylnaphtho[2,1-b]thiophene [ACD/IUPAC Name]
5-Méthylnaphto[2,1-b]thiophène [French] [ACD/IUPAC Name]
Naphtho[2,1-b]thiophene, 5-methyl
Naphtho[2,1-b]thiophene, 5-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 125.7±5.5 °C
Index of Refraction: 1.729
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3396.59
ACD/KOC (pH 5.5): 11725.06
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3396.59
ACD/KOC (pH 7.4): 11725.06
Polar Surface Area: 28 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 163.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 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):  0.3276
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -2.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.6836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.1140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6456
     BioHC Half-Life (days)     :  44.2131

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 7.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.000799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2818 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+004
      Log Koc:  4.271 

 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 = 2.929 (BCF = 848.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       28.2  hours   (1.175 days)
    Half-Life from Model Lake :      425.8  hours   (17.74 days)

 Removal In Wastewater Treatment:
    Total removal:              66.71  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.62  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.454           12.1         1000       
   Water     12.8            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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