ChemSpider 2D Image | 2-(1-Azulenyl)thiophene | C14H10S

2-(1-Azulenyl)thiophene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID9271035

More details:

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

2-(1-Azulenyl)thiophen [German] [ACD/IUPAC Name]
2-(1-Azulenyl)thiophene [ACD/IUPAC Name]
2-(1-Azulényl)thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(1-azulenyl)- [ACD/Index Name]
6-(??-thienyl)azulene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 129.5±5.5 °C
Index of Refraction: 1.676
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1496.25
ACD/KOC (pH 5.5): 6520.29
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1496.25
ACD/KOC (pH 7.4): 6520.29
Polar Surface Area: 28 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 178.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000466 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):  2.227
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -1.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1545
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0351
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6718
     BioHC Half-Life (days)     :  46.9634

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0621 Pa (0.000466 mm Hg)
  Log Koa (Koawin est  ): 6.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-005 
       Octanol/air (Koa) model:  5.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00174 
       Mackay model           :  0.00385 
       Octanol/air (Koa) model:  4.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.0649 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.618 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705001 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 3.123 (BCF = 1328)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000956 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.368  hours
    Half-Life from Model Lake :      147.4  hours   (6.143 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    72.51  percent
    Total to Air:                6.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0381          0.603        1000       
   Water     7.65            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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