ChemSpider 2D Image | 2-Amino-2-oxoethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate | C13H11N3O5S2

2-Amino-2-oxoethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

  • Molecular FormulaC13H11N3O5S2
  • Average mass353.374 Da
  • Monoisotopic mass353.014008 Da
  • ChemSpider ID6178763

More details:






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

2-Amino-2-oxoethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate [ACD/IUPAC Name]
2-Amino-2-oxoethyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-[(4-Méthyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate de 2-amino-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methyl-2-thiazolyl)thio]-3-nitro-, 2-amino-2-oxoethyl ester [ACD/Index Name]

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

ZINC06081195 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 654.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.4±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 85.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.07
ACD/KOC (pH 5.5): 318.78
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.07
ACD/KOC (pH 7.4): 318.80
Polar Surface Area: 182 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 82.3±5.0 dyne/cm
Molar Volume: 227.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  47.54
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1244.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -16.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7133
   Biowin2 (Non-Linear Model)     :   0.9443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0674
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5015
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 18.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  8.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0093 E-12 cm3/molecule-sec
      Half-Life =     1.780 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4443
      Log Koc:  3.648 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.661E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.191  days   
  Kb Half-Life at pH 7:      21.912  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.871)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.635E+015  hours   (6.814E+013 days)
    Half-Life from Model Lake : 1.784E+016  hours   (7.433E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       4.07e-009       42.7         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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