ChemSpider 2D Image | Di-2-Thienylmethane | C9H8S2

Di-2-Thienylmethane

  • Molecular FormulaC9H8S2
  • Average mass180.290 Da
  • Monoisotopic mass180.006744 Da
  • ChemSpider ID121829

More details:






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

2-(2-thienylmethyl)thiophene
2,2'-Methandiyldithiophen
2,2'-Methanediyldithiophene
2,2'-Methylendithiophen [German] [ACD/IUPAC Name]
2,2'-Methylenedithiophene [ACD/IUPAC Name]
2,2'-Méthylènedithiophène [French] [ACD/IUPAC Name]
Bis(2-thienyl)methane
Di-2-Thienylmethane
Thiophene, 2,2'-methylenebis- [ACD/Index Name]
2-(2-thiophenylmethyl)thiophene
More...

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

CCRIS 4693 [DBID]
Maybridge3_006384 [DBID]
NSC229880 [DBID]
ZINC00054866 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36922]
    • Safety:

      20/21/22 Novochemy [NC-36922]
      20/21/36/37/39 Novochemy [NC-36922]
      GHS07; GHS09 Novochemy [NC-36922]
      H332; H403 Novochemy [NC-36922]
      P309+P311; P211; P242 Novochemy [NC-36922]
      Warning Novochemy [NC-36922]
      Xn Novochemy [NC-36922]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 261.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 81.3±8.0 °C
Index of Refraction: 1.626
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.46
ACD/KOC (pH 5.5): 2882.97
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.46
ACD/KOC (pH 7.4): 2882.97
Polar Surface Area: 56 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 147.8±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00134  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  26.22
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -2.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7164
   Biowin2 (Non-Linear Model)     :   0.7361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7259  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.1108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1417
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4398
     BioHC Half-Life (days)     :  27.5286

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2952 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3320
      Log Koc:  3.521 

 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 = 2.294 (BCF = 196.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.906  hours
    Half-Life from Model Lake :      187.9  hours   (7.83 days)

 Removal In Wastewater Treatment:
    Total removal:              29.59  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.36  percent
    Total to Air:                4.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.326           5.32         1000       
   Water     12.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.29            8.1e+003     0          
     Persistence Time: 992 hr




                    

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