ChemSpider 2D Image | 6,11-Dimethylbenzo[b]naphtho[2,3-d]thiophene | C18H14S

6,11-Dimethylbenzo[b]naphtho[2,3-d]thiophene

  • Molecular FormulaC18H14S
  • Average mass262.369 Da
  • Monoisotopic mass262.081635 Da
  • ChemSpider ID33213

More details:

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

6,11-Dimethylbenzo[b]naphtho[2,3-d]thiophen [German] [ACD/IUPAC Name]
6,11-Dimethylbenzo[b]naphtho[2,3-d]thiophene [ACD/IUPAC Name]
6,11-Diméthylbenzo[b]naphto[2,3-d]thiophène [French] [ACD/IUPAC Name]
Benzo[b]naphtho[2,3-d]thiophene, 6,11-dimethyl- [ACD/Index Name]
32362-68-8 [RN]
33944-31-9 [RN]
4,9-Dimethyl-2,3-benzthiophanthrene
4-17-00-00726 [Beilstein]
6,11-dimethylbenzo(b)naphtho(2,3-d)thiophene
Benzo(b)naphtho(2,3-d)thiophene, 6,11-dimethyl-

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

BRN 0205644 [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: 460.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 175.3±6.3 °C
Index of Refraction: 1.758
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.11
ACD/BCF (pH 5.5): 25708.89
ACD/KOC (pH 5.5): 49925.54
ACD/LogD (pH 7.4): 6.11
ACD/BCF (pH 7.4): 25708.89
ACD/KOC (pH 7.4): 49925.54
Polar Surface Area: 28 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 213.8±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-006 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):  0.003905
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0054186 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7320
   Biowin2 (Non-Linear Model)     :   0.6076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4584
     BioHC Half-Life (days)     : 287.3255

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  0.0168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.4860 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.572E+005
      Log Koc:  5.553 

 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 = 4.352 (BCF = 2.249e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      731.2  hours   (30.46 days)
    Half-Life from Model Lake :       8112  hours   (338 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0254          1.58         1000       
   Water     2.57            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  66.9            8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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