ChemSpider 2D Image | 2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 2-pyridinecarboxylate | C15H10N4O5S

2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 2-pyridinecarboxylate

  • Molecular FormulaC15H10N4O5S
  • Average mass358.329 Da
  • Monoisotopic mass358.037201 Da
  • ChemSpider ID1574561

More details:

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

2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl 2-pyridinecarboxylate [ACD/IUPAC Name]
2-[(6-Nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl-2-pyridincarboxylat [German] [ACD/IUPAC Name]
2-Pyridinecarboxylate de 2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-Pyridinecarboxylic acid, 2-[(6-nitro-2-benzothiazolyl)amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC02637925 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.734
Molar Refractivity: 90.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.89
ACD/KOC (pH 5.5): 282.01
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 71.88
Polar Surface Area: 155 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 226.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 4.17E-010 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):  60.85
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8604.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -18.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5017
   Biowin2 (Non-Linear Model)     :   0.6329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1095  (months      )
   Biowin4 (Primary Survey Model) :   3.6380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0023
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2250
 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):  5.56E-008 Pa (4.17E-010 mm Hg)
  Log Koa (Koawin est  ): 20.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54 
       Octanol/air (Koa) model:  5.62E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5755 E-12 cm3/molecule-sec
      Half-Life =     4.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.835 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    :  1.843E+004
      Log Koc:  4.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.713 (BCF = 5.166)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+017  hours   (6.257E+015 days)
    Half-Life from Model Lake : 1.638E+018  hours   (6.826E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.02e-010       99.7         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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