ChemSpider 2D Image | 2-(Methylamino)-2-oxoethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate | C14H13N3O5S2

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

  • Molecular FormulaC14H13N3O5S2
  • Average mass367.400 Da
  • Monoisotopic mass367.029663 Da
  • ChemSpider ID6656991

More details:

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

2-(Methylamino)-2-oxoethyl 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate [ACD/IUPAC Name]
2-(Methylamino)-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-(méthylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-methyl-2-thiazolyl)thio]-3-nitro-, 2-(methylamino)-2-oxoethyl ester [ACD/Index Name]

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

ZINC07255501 [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: 1.650
Molar Refractivity: 90.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.56
ACD/KOC (pH 5.5): 466.40
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.56
ACD/KOC (pH 7.4): 466.44
Polar Surface Area: 168 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 72.9±5.0 dyne/cm
Molar Volume: 247.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  15.63
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  913.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -16.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2288  (months      )
   Biowin4 (Primary Survey Model) :   3.5752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0261
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5811
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 18.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  1.17E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0669 E-12 cm3/molecule-sec
      Half-Life =     1.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6450
      Log Koc:  3.810 

 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 = 1.196 (BCF = 15.69)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.583E+014  hours   (3.159E+013 days)
    Half-Life from Model Lake : 8.272E+015  hours   (3.447E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.89e-009       25.5         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

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