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2H-Naphtho[2,3-b]thiete

ChemSpider ID: 10228828
Molecular Formula: C₁₁H₈S
Monoisotopic mass: 172.034668 Da
Systematic name

2H-Naphtho[2,3-b]thiete
SMILES and InChIs

SMILES:

c1ccc2cc3SCc3cc2c1 Copied

Std. InChI:

InChI=1S/C11H8S/c1-2-4-9-6-11-10(7-12-11)5-8(9)3-1/h1-6H,7H2 Copied

Std. InChIKey:

HGQBHVSJKQWUHE-UHFFFAOYSA-N Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.605	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.61	ACD/LogD (pH 7.4):	3.61
ACD/BCF (pH 5.5):	323.41	ACD/BCF (pH 7.4):	323.41
ACD/KOC (pH 5.5):	2178.12	ACD/KOC (pH 7.4):	2178.12
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	25.3 Å²
Index of Refraction:	1.758	Molar Refractivity:	55.208 cm³
Molar Volume:	134.38 cm³	Polarizability:	21.886 10^-24cm³
Surface Tension:	59.2220001220703 dyne/cm	Density:	1.282 g/cm³
Flash Point:	153.73 °C	Enthalpy of Vaporization:	54.818 kJ/mol
Boiling Point:	328.46 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000539  (Modified Grain method)
    Subcooled liquid VP: 0.00196 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):  40.44
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1933
   Biowin6 (MITI Non-Linear Model):   0.1358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2562
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9378
     BioHC Half-Life (days)     :  86.6623

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.261 Pa (0.00196 mm Hg)
  Log Koa (Koawin est  ): 7.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  5.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000414 
       Mackay model           :  0.000918 
       Octanol/air (Koa) model:  0.000438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8230 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5998
      Log Koc:  3.778 

 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 = 2.159 (BCF = 144.4)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.1  hours   (5.753 days)
    Half-Life from Model Lake :       1616  hours   (67.34 days)

 Removal In Wastewater Treatment:
    Total removal:              18.99  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.50  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           3.34         1000       
   Water     24              360          1000       
   Soil      74              720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 466 hr