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ChemSpider 2D Image | 2-Methyl-2H-naphtho[1,8-bc]thiophene | C12H10S

2-Methyl-2H-naphtho[1,8-bc]thiophene

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID520591

More details:

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

2H-Naphtho[1,8-bc]thiophene, 2-methyl- [ACD/Index Name]
2-Methyl-2H-naphtho[1,8-bc]thiophen [German] [ACD/IUPAC Name]
2-Methyl-2H-naphtho[1,8-bc]thiophene [ACD/IUPAC Name]
2-Méthyl-2H-naphto[1,8-bc]thiophène [French] [ACD/IUPAC Name]
10397-12-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 157.5±19.0 °C
Index of Refraction: 1.704
Molar Refractivity: 59.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 892.80
ACD/KOC (pH 5.5): 4505.57
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 892.80
ACD/KOC (pH 7.4): 4505.57
Polar Surface Area: 25 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 154.4±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  1.18
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.608E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -3.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1979
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2170
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9327
     BioHC Half-Life (days)     :  85.6384

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 7.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.000868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4747 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 2.481 (BCF = 302.7)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      108.5  hours   (4.521 days)
    Half-Life from Model Lake :       1298  hours   (54.09 days)

 Removal In Wastewater Treatment:
    Total removal:              36.54  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.91  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       0.307           3.11         1000       
   Water     23.1            360          1000       
   Soil      72.6            720          1000       
   Sediment  3.91            3.24e+003    0          
     Persistence Time: 476 hr

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