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Search term: MF = 'C_{19}H_{14}O_{2}S'
ChemSpider 2D Image | 4-(4-Methoxyphenyl)-2-phenylthieno[3,4-b]furan | C19H14O2S

4-(4-Methoxyphenyl)-2-phenylthieno[3,4-b]furan

  • Molecular FormulaC19H14O2S
  • Average mass306.378 Da
  • Monoisotopic mass306.071442 Da
  • ChemSpider ID9027480

More details:

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

4-(4-Methoxyphenyl)-2-phenylthieno[3,4-b]furan [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-2-phenylthieno[3,4-b]furan [German] [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-2-phénylthiéno[3,4-b]furane [French] [ACD/IUPAC Name]
Thieno[3,4-b]furan, 4-(4-methoxyphenyl)-2-phenyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 241.7±28.7 °C
Index of Refraction: 1.644
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.95
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9612.79
ACD/KOC (pH 5.5): 24689.56
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9612.79
ACD/KOC (pH 7.4): 24689.56
Polar Surface Area: 51 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 250.4±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  0.09022
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.055E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -5.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1030
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  0.0564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8717 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.6E+005
      Log Koc:  5.748 

 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 = 3.895 (BCF = 7856)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+004  hours   (429.2 days)
    Half-Life from Model Lake : 1.125E+005  hours   (4689 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0605          3.9          1000       
   Water     4.09            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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