Found 1 result

Search term: S1C(=CC=C1)C=1C2=CC=CC=C2C(=C2C=CC=CC12)C=1SC=CC1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 2,2'-(9,10-Anthracenediyl)dithiophene | C22H14S2

2,2'-(9,10-Anthracenediyl)dithiophene

  • Molecular FormulaC22H14S2
  • Average mass342.477 Da
  • Monoisotopic mass342.053680 Da
  • ChemSpider ID2664285

More details:






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

2,2'-(9,10-Anthracendiyl)dithiophen [German] [ACD/IUPAC Name]
2,2'-(9,10-Anthracenediyl)dithiophene [ACD/IUPAC Name]
2,2'-(9,10-Anthracènediyl)dithiophène [French] [ACD/IUPAC Name]
Thiophene, 2,2'-(9,10-anthracenediyl)bis- [ACD/Index Name]
2-(10-thiophen-2-ylanthracen-9-yl)thiophene
2,2'-anthracene-9,10-diyldithiophene
2-[10-(2-thienyl)-9-anthryl]thiophene
236392-64-6 [RN]
9,10-bis(2-thienyl)anthracene
AC1MQ3B1
More...

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

AO-638/40907137 [DBID]
ZINC04666697 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 176.8±13.5 °C
Index of Refraction: 1.741
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.80
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 221202.23
ACD/KOC (pH 5.5): 233010.69
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 221202.23
ACD/KOC (pH 7.4): 233010.69
Polar Surface Area: 56 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 267.2±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
    Subcooled liquid VP: 3.29E-009 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):  0.0002046
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.603E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -5.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.1353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3536  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1917
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7786
     BioHC Half-Life (days)     : 600.6619

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.39E-007 Pa (3.29E-009 mm Hg)
  Log Koa (Koawin est  ): 12.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84 
       Octanol/air (Koa) model:  2.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7550 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.294E+006
      Log Koc:  6.968 

 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 = 4.107 (BCF = 1.278e+004)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+004  hours   (505.1 days)
    Half-Life from Model Lake : 1.324E+005  hours   (5516 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0398          3.1          1000       
   Water     1.93            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.18e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form