ChemSpider 2D Image | MFCD00022305 | C24H12S

MFCD00022305

  • Molecular FormulaC24H12S
  • Average mass332.417 Da
  • Monoisotopic mass332.065979 Da
  • ChemSpider ID191751

More details:

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

203-42-9 [RN]
Diacenaphtho(1,2-b:1',2'-d)thiophene
Diacenaphtho[1 2-b:1 2-d]thiophene
Diacenaphtho[1,2-b:1',2'-d]thiophen [German] [ACD/IUPAC Name]
Diacenaphtho[1,2-b:1',2'-d]thiophene [ACD/Index Name] [ACD/IUPAC Name]
diacenaphtho[1,2-b:1,2-d]thiophene|DIACENAPHTHO(1,2-B 1',2'-D)THIOPHENE
Diacénaphto[1,2-b:1',2'-d]thiophène [French] [ACD/IUPAC Name]
MFCD00022305
1,8-DINAPHTHYLENETHIOPHENE
2,3:4,5-Di(1, 8-naphthylene)thiophene
More...

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

BAS 00720012 [DBID]
NSC4725 [DBID]
ZINC01680367 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 577.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 231.0±7.7 °C
Index of Refraction: 2.070
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 7.33
ACD/BCF (pH 5.5): 218330.63
ACD/KOC (pH 5.5): 230841.39
ACD/LogD (pH 7.4): 7.33
ACD/BCF (pH 7.4): 218330.63
ACD/KOC (pH 7.4): 230841.39
Polar Surface Area: 28 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 82.6±3.0 dyne/cm
Molar Volume: 224.0±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-008 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):  0.003267
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6162e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.307E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5893
   Biowin2 (Non-Linear Model)     :   0.1529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.9596
     BioHC Half-Life (days)     : 9112.2891

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  3.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.8842 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.752 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.098 Min
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.679E+007
      Log Koc:  7.225 

 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 = 4.055 (BCF = 1.134e+004)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.375E+005  hours   (1.823E+004 days)
    Half-Life from Model Lake : 4.773E+006  hours   (1.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       3.01e-005       0.00163      1000       
   Water     3.43            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  63.4            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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