ChemSpider 2D Image | 4-(1,3-Benzoxazol-2-ylsulfanyl)-2-butyn-1-yl 2-thiophenecarboxylate | C16H11NO3S2

4-(1,3-Benzoxazol-2-ylsulfanyl)-2-butyn-1-yl 2-thiophenecarboxylate

  • Molecular FormulaC16H11NO3S2
  • Average mass329.393 Da
  • Monoisotopic mass329.018036 Da
  • ChemSpider ID1509771

More details:

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

2-Thiophènecarboxylate de 4-(1,3-benzoxazol-2-ylsulfanyl)-2-butyn-1-yle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-(2-benzoxazolylthio)-2-butyn-1-yl ester [ACD/Index Name]
4-(1,3-Benzoxazol-2-ylsulfanyl)-2-butin-1-yl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(1,3-Benzoxazol-2-ylsulfanyl)-2-butyn-1-yl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-(1,3-benzoxazol-2-ylsulfanyl)but-2-yn-1-yl thiophene-2-carboxylate
4-(1,3-benzoxazol-2-ylsulfanyl)but-2-ynyl thiophene-2-carboxylate
4-(1,3-benzoxazol-2-ylthio)-2-butyn-1-yl 2-thiophenecarboxylate
4-(benzo[d]oxazol-2-ylthio)but-2-yn-1-yl thiophene-2-carboxylate
669715-49-5 [RN]
Thiophene-2-carboxylic acid 4-(benzooxazol-2-ylsulfanyl)-but-2-ynyl ester

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

ZINC02376404 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 953.85
    ACD/KOC (pH 5.5): 4724.01
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 953.87
    ACD/KOC (pH 7.4): 4724.10
    Polar Surface Area: 106 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 71.7±5.0 dyne/cm
    Molar Volume: 231.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  1.594
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3919
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8836 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+005
      Log Koc:  5.071 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.537  days   
  Kb Half-Life at pH 7:      55.371  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.648 (BCF = 444.6)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+009  hours   (5.911E+007 days)
    Half-Life from Model Lake : 1.548E+010  hours   (6.449E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       2.49e-005       2.65         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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