ChemSpider 2D Image | Methyl 2-({[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl}amino)benzoate | C17H13N3O5S2

Methyl 2-({[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC17H13N3O5S2
  • Average mass403.432 Da
  • Monoisotopic mass403.029663 Da
  • ChemSpider ID1752883

More details:

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

2-({2-[(6-Nitro-1,3-benzothiazol-2-yl)sulfanyl]acétyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[(6-nitro-2-benzothiazolyl)thio]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]

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

ZINC03228298 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.20
ACD/KOC (pH 5.5): 3073.44
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 523.20
ACD/KOC (pH 7.4): 3073.41
Polar Surface Area: 168 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 79.2±5.0 dyne/cm
Molar Volume: 264.7±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-014  (Modified Grain method)
    Subcooled liquid VP: 3.93E-011 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):  0.518
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.633E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -18.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6348
   Biowin2 (Non-Linear Model)     :   0.8238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2241  (months      )
   Biowin4 (Primary Survey Model) :   3.5917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0979
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4956
 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):  5.24E-009 Pa (3.93E-011 mm Hg)
  Log Koa (Koawin est  ): 21.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  573 
       Octanol/air (Koa) model:  2.25E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1262 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9837
      Log Koc:  3.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.330 (BCF = 213.8)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.069E+016  hours   (2.112E+015 days)
    Half-Life from Model Lake :  5.53E+017  hours   (2.304E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       4.48e-009       23.1         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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