ChemSpider 2D Image | (2-Chloro-1,3-thiazol-5-yl)methyl 2-furoate | C9H6ClNO3S

(2-Chloro-1,3-thiazol-5-yl)methyl 2-furoate

  • Molecular FormulaC9H6ClNO3S
  • Average mass243.667 Da
  • Monoisotopic mass242.975693 Da
  • ChemSpider ID2990703

More details:

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

(2-Chlor-1,3-thiazol-5-yl)methyl-2-furoat [German] [ACD/IUPAC Name]
(2-Chloro-1,3-thiazol-5-yl)methyl 2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, (2-chloro-5-thiazolyl)methyl ester [ACD/Index Name]
2-Furoate de (2-chloro-1,3-thiazol-5-yl)méthyle [French] [ACD/IUPAC Name]
(2-chloro-1,3-thiazol-5-yl)methyl furan-2-carboxylate
672949-92-7 [RN]
MFCD02186584 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 396.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.6±3.0 kJ/mol
    Flash Point: 193.3±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 56.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.78
    ACD/KOC (pH 5.5): 336.27
    ACD/LogD (pH 7.4): 2.11
    ACD/BCF (pH 7.4): 23.78
    ACD/KOC (pH 7.4): 336.27
    Polar Surface Area: 81 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 165.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  277.1
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.774E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6233
   Biowin2 (Non-Linear Model)     :   0.8338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.1272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2166
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6024 E-12 cm3/molecule-sec
      Half-Life =     0.686 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1485
      Log Koc:  3.172 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.314E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.209  days   
  Kb Half-Life at pH 7:     242.093  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.073 (BCF = 11.83)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.217E+005  hours   (2.591E+004 days)
    Half-Life from Model Lake : 6.783E+006  hours   (2.826E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0126          16.5         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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