ChemSpider 2D Image | 3-(Benzyloxy)-1,2-thiazole | C10H9NOS

3-(Benzyloxy)-1,2-thiazole

  • Molecular FormulaC10H9NOS
  • Average mass191.250 Da
  • Monoisotopic mass191.040482 Da
  • ChemSpider ID9358205

More details:

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

3-(Benzyloxy)-1,2-thiazol [German] [ACD/IUPAC Name]
3-(Benzyloxy)-1,2-thiazole [ACD/IUPAC Name]
3-(Benzyloxy)-1,2-thiazole [French] [ACD/IUPAC Name]
60666-83-3 [RN]
Isothiazole, 3-(phenylmethoxy)- [ACD/Index Name]
"3-(BENZYLOXY)-1,2-THIAZOLE"
3-(Benzyloxy)isothiazole
3-Benzyloxyisothiazole
3-Benzyloxy-isothiazole
3-phenylmethoxy-1,2-thiazole
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 235.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.3±3.0 kJ/mol
    Flash Point: 96.1±24.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 53.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.23
    ACD/KOC (pH 5.5): 802.76
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.34
    ACD/KOC (pH 7.4): 803.84
    Polar Surface Area: 50 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 156.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000511  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  83.42
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.2776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 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):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 8.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  5.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.00408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9825 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.940 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2569
      Log Koc:  3.410 

 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 = 1.792 (BCF = 61.97)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3970  hours   (165.4 days)
    Half-Life from Model Lake : 4.343E+004  hours   (1810 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           9.88         1000       
   Water     17.4            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.683           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement