ChemSpider 2D Image | O-Ethyl S-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl} carbonodithioate | C13H14N2O3S3

O-Ethyl S-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl} carbonodithioate

  • Molecular FormulaC13H14N2O3S3
  • Average mass342.457 Da
  • Monoisotopic mass342.016663 Da
  • ChemSpider ID1753421

More details:

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

Carbonodithioate de O-éthyle et de S-{2-[(6-méthoxy-1,3-benzothiazol-2-yl)amino]-2-oxoéthyle} [French] [ACD/IUPAC Name]
Carbonodithioic acid, O-ethyl S-[2-[(6-methoxy-2-benzothiazolyl)amino]-2-oxoethyl] ester [ACD/Index Name]
O-Ethyl S-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl} carbonodithioate [ACD/IUPAC Name]
O-Ethyl-S-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}carbonodithioat [German] [ACD/IUPAC Name]
O-ETHYL [2-[(6-METHOXY-1,3-BENZOTHIAZOL-2-YL)AMINO]-2-OXOETHYL]SULFANYLMETHANETHIOATE

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

ZINC03229022 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.14
ACD/KOC (pH 5.5): 1878.79
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 251.14
ACD/KOC (pH 7.4): 1793.11
Polar Surface Area: 146 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 238.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-011  (Modified Grain method)
    Subcooled liquid VP: 4.46E-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):  77.05
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -15.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0528
 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):  5.95E-007 Pa (4.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04 
       Octanol/air (Koa) model:  4.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6279 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.9
      Log Koc:  2.184 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.028E+014  hours   (1.678E+013 days)
    Half-Life from Model Lake : 4.394E+015  hours   (1.831E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       7.07e-009       4.79         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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