ChemSpider 2D Image | 4-[2-(Benzyloxy)phenyl]-1,3-thiazole | C16H13NOS

4-[2-(Benzyloxy)phenyl]-1,3-thiazole

  • Molecular FormulaC16H13NOS
  • Average mass267.345 Da
  • Monoisotopic mass267.071777 Da
  • ChemSpider ID3468738

More details:

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

4-[2-(Benzyloxy)phenyl]-1,3-thiazol [German] [ACD/IUPAC Name]
4-[2-(Benzyloxy)phenyl]-1,3-thiazole [ACD/IUPAC Name]
4-[2-(Benzyloxy)phényl]-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 4-[2-(phenylmethoxy)phenyl]- [ACD/Index Name]
383145-47-9 [RN]
4-(2-(Benzyloxy)phenyl)thiazole
4-(2-Benzyloxy-phenyl)-thiazole
4-(2-phenylmethoxyphenyl)-1,3-thiazole
MFCD02665951 [MDL number]
QA-4510

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

ZINC01520209 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 407.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 200.2±23.2 °C
    Index of Refraction: 1.625
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1248.12
    ACD/KOC (pH 5.5): 5725.91
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1248.67
    ACD/KOC (pH 7.4): 5728.42
    Polar Surface Area: 50 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 222.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 6.76E-006 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):  2.482
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1467
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1752
 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):  0.000901 Pa (6.76E-006 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3370 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.905E+004
      Log Koc:  4.996 

 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 = 2.800 (BCF = 631.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.838E+005  hours   (2.849E+004 days)
    Half-Life from Model Lake :  7.46E+006  hours   (3.108E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0105          9.06         1000       
   Water     10              900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  8.44            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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