ChemSpider 2D Image | 2-Phenyl-4-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)methyl]-1,3-thiazole | C22H19NO2S

2-Phenyl-4-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)methyl]-1,3-thiazole

  • Molecular FormulaC22H19NO2S
  • Average mass361.457 Da
  • Monoisotopic mass361.113647 Da
  • ChemSpider ID4471388

More details:

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

2-Phenyl-4-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)methyl]-1,3-thiazol [German] [ACD/IUPAC Name]
2-Phenyl-4-[(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yloxy)methyl]-1,3-thiazole [ACD/IUPAC Name]
2-Phényl-4-[(6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yloxy)méthyl]-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-phenyl-4-[[(6,7,8,9-tetrahydro-2-dibenzofuranyl)oxy]methyl]- [ACD/Index Name]
2-phenyl-4-(6,7,8,9-tetrahydrodibenzofuran-2-yloxymethyl)-1,3-thiazole
8-[(2-phenyl-1,3-thiazol-4-yl)methoxy]-1,2,3,4-tetrahydrobenzo[d]benzo[2,1-b]furan
893778-28-4 [RN]
MFCD08142221

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

A4144/0176577 [DBID]
ZINC06668160 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 288.1±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.95
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14329.87
    ACD/KOC (pH 5.5): 32856.67
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14330.19
    ACD/KOC (pH 7.4): 32857.39
    Polar Surface Area: 64 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 285.9±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-010  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  0.1553
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -6.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0088
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2692
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7408
 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):  4.92E-006 Pa (3.69E-008 mm Hg)
  Log Koa (Koawin est  ): 11.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.61 
       Octanol/air (Koa) model:  0.103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.0950 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.779 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   414.720001 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.979 Min
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.172E+004
      Log Koc:  4.501 

 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 = 3.386 (BCF = 2431)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.354E+004  hours   (3898 days)
    Half-Life from Model Lake : 1.021E+006  hours   (4.253E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.00172         0.06         1000       
   Water     8.92            900          1000       
   Soil      51.9            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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