ChemSpider 2D Image | 3-(2-BENZOTHIAZOLYLTHIO)-PROPIONIC ACID | C10H9NO2S2

3-(2-BENZOTHIAZOLYLTHIO)-PROPIONIC ACID

  • Molecular FormulaC10H9NO2S2
  • Average mass239.314 Da
  • Monoisotopic mass239.007462 Da
  • ChemSpider ID195135

More details:






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

3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
3-(2-BENZOTHIAZOLYLTHIO)-PROPIONIC ACID
4767-00-4 [RN]
Acide 3-(1,3-benzothiazol-2-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
MFCD00022878 [MDL number]
Propanoic acid, 3-(2-benzothiazolylthio)- [ACD/Index Name]
3-(1,3-Benzothiazol-2-ylthio)propanoic acid
3-(2-??????????????????)??????
3-(2-benzothiazolylthio)Propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS019695 [DBID]
AIDS-019695 [DBID]
BAS 00458437 [DBID]
ChemDiv2_003286 [DBID]
MLS000061470 [DBID]
NSC13122 [DBID]
SDCCGMLS-0029346.P002 [DBID]
SMR000069866 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 442.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.6±29.3 °C
Index of Refraction: 1.700
Molar Refractivity: 63.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 22.71
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 165.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    Subcooled liquid VP: 5.47E-006 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):  195.6
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  397.99 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 :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.882E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7063
   Biowin2 (Non-Linear Model)     :   0.5631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8880  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3131
   Biowin6 (MITI Non-Linear Model):   0.1291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6931
 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):  0.000729 Pa (5.47E-006 mm Hg)
  Log Koa (Koawin est  ): 14.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  51.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4716 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.2
      Log Koc:  2.729 

 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: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+009  hours   (3.494E+008 days)
    Half-Life from Model Lake : 9.149E+010  hours   (3.812E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       2.27e-006       4.63         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.268           3.24e+003    0          
     Persistence Time: 773 hr




                    

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