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ChemSpider 2D Image | 6-Chloro-2-thioxo-benzooxazole-3-carboxylic acid m-tolyl ester | C15H10ClNO3S

6-Chloro-2-thioxo-benzooxazole-3-carboxylic acid m-tolyl ester

  • Molecular FormulaC15H10ClNO3S
  • Average mass319.763 Da
  • Monoisotopic mass319.006989 Da
  • ChemSpider ID669709

More details:






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

3(2H)-Benzoxazolecarboxylic acid, 6-chloro-2-thioxo-, 3-methylphenyl ester [ACD/Index Name]
3-Methylphenyl 6-chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate [ACD/IUPAC Name]
3-Methylphenyl-6-chlor-2-thioxo-1,3-benzoxazol-3(2H)-carboxylat [German] [ACD/IUPAC Name]
6-Chloro-2-thioxo-1,3-benzoxazole-3(2H)-carboxylate de 3-méthylphényle [French] [ACD/IUPAC Name]
6-Chloro-2-thioxo-benzooxazole-3-carboxylic acid m-tolyl ester
(3-methylphenyl) 6-chloro-2-sulfanylidene-1,3-benzoxazole-3-carboxylate
49740-37-6 [RN]
C15H10ClNO3S
m-tolyl 6-chloro-2-thioxobenzo[d]oxazole-3(2H)-carboxylate

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

CBDivE_011110 [DBID]
MLS000590344 [DBID]
SMR000217361 [DBID]
ZINC00241764 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 441.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.6±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1094.35
ACD/KOC (pH 5.5): 5212.29
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1094.35
ACD/KOC (pH 7.4): 5212.29
Polar Surface Area: 71 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 211.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-009  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  2.498
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016991 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -5.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.1421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1978  (months      )
   Biowin4 (Primary Survey Model) :   3.4109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1886
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1526
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9040 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.98
      Log Koc:  1.255 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.802E-013  L/mol-sec
  Kb Half-Life at pH 8: 7.840E+010  years  
  Kb Half-Life at pH 7: 7.840E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.524 (BCF = 333.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.388E+004  hours   (1412 days)
    Half-Life from Model Lake : 3.698E+005  hours   (1.541E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.42  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0515          2.37         1000       
   Water     12              1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.71            1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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