ChemSpider 2D Image | (5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate | C14H9ClN2O3S

(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate

  • Molecular FormulaC14H9ClN2O3S
  • Average mass320.751 Da
  • Monoisotopic mass320.002228 Da
  • ChemSpider ID1967049

More details:

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

(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-chlorobenzoate [ACD/IUPAC Name]
(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-3-chlorbenzoat [German] [ACD/IUPAC Name]
3-Chlorobenzoate de (5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, (5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl ester [ACD/Index Name]
3-Chloro-benzoic acid 5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-ylmethyl ester

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

ZINC03537722 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 510.8±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±31.8 °C
Index of Refraction: 1.696
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.98
ACD/KOC (pH 5.5): 296.90
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.98
ACD/KOC (pH 7.4): 296.90
Polar Surface Area: 84 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 212.9±7.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  72.59
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.163E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5385
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5934 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4383
      Log Koc:  3.642 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.482E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.376  days   
  Kb Half-Life at pH 7:     123.761  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.199 (BCF = 15.81)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.085E+010  hours   (2.952E+009 days)
    Half-Life from Model Lake : 7.729E+011  hours   (3.22E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       7.39e-007       3.48         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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