ChemSpider 2D Image | MFCD00796227 | C14H14N2O3S2

MFCD00796227

  • Molecular FormulaC14H14N2O3S2
  • Average mass322.403 Da
  • Monoisotopic mass322.044586 Da
  • ChemSpider ID294125

More details:






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

4-{[2-(Allylsulfanyl)-1,3-benzothiazol-6-yl]amino}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[2-(Allylsulfanyl)-1,3-benzothiazol-6-yl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{[2-(allylthio)-1,3-benzothiazol-6-yl]amino}-4-oxobutanoic acid
4-Oxo-4-{[2-(Prop-2-En-1-Ylsulfanyl)-1,3-Benzothiazol-6-Yl]amino}butanoic Acid
Acide 4-{[2-(allylsulfanyl)-1,3-benzothiazol-6-yl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[2-(2-propen-1-ylthio)-6-benzothiazolyl]amino]- [ACD/Index Name]
MFCD00796227
N-(2-ALLYLSULFANYL-BENZOTHIAZOL-6-YL)-SUCCINAMIC ACID
https://mcule.com/MCULE-7976038866
LDHA Inhibitor, 18

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

NSC327323 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 85.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.76
ACD/KOC (pH 5.5): 35.15
ACD/LogD (pH 7.4): -0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 229.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  28.94
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -17.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8769
   Biowin2 (Non-Linear Model)     :   0.8538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7971  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2523
   Biowin6 (MITI Non-Linear Model):   0.0462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0261
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 20.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  3.08E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1213 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2634
      Log Koc:  3.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.489E+015  hours   (2.704E+014 days)
    Half-Life from Model Lake : 7.079E+016  hours   (2.95E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.61e-009       3.45         1000       
   Water     17.1            360          1000       
   Soil      82.7            720          1000       
   Sediment  0.246           3.24e+003    0          
     Persistence Time: 772 hr




                    

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