ChemSpider 2D Image | Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate | C16H13NO3S

Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate

  • Molecular FormulaC16H13NO3S
  • Average mass299.344 Da
  • Monoisotopic mass299.061615 Da
  • ChemSpider ID847583

More details:

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

4-(Benzooxazol-2-ylsulfanylmethyl)-benzoic acid methyl ester
4-[(1,3-Benzoxazol-2-ylsulfanyl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-benzoxazolylthio)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoat [German] [ACD/IUPAC Name]
380344-99-0 [RN]
4-[(1,3-benzoxazol-2-ylthio)methyl]benzoic acid methyl ester
AC1LJPJ8
AGN-PC-0JYV8M
CHEMBL1557386
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41400956 [DBID]
BAS 05512168 [DBID]
MLS000064207 [DBID]
SMR000076188 [DBID]
ZINC00620831 [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: 464.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 234.7±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 83.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1014.36
    ACD/KOC (pH 5.5): 4936.62
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1014.39
    ACD/KOC (pH 7.4): 4936.74
    Polar Surface Area: 78 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 225.1±5.0 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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  2.547
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1758
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1576
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0827 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.876E+004
      Log Koc:  4.769 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.624 (BCF = 421)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.74E+007  hours   (4.058E+006 days)
    Half-Life from Model Lake : 1.063E+009  hours   (4.427E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000102        3.83         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.18            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


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