ChemSpider 2D Image | Ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate | C14H12ClN3O5S

Ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

  • Molecular FormulaC14H12ClN3O5S
  • Average mass369.780 Da
  • Monoisotopic mass369.018616 Da
  • ChemSpider ID947881

More details:

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

2-[(4-Chloro-3-nitrobenzoyl)amino]-4-méthyl-1,3-thiazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Thiazolecarboxylic acid, 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(4-chlor-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazol-5-carboxylat [German] [ACD/IUPAC Name]
2-(4-Chloro-3-nitro-benzoylamino)-4-methyl-thiazole-5-carboxylic acid ethyl ester
ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]-4-methyl-1,3-thiazole-5-carboxylate
ethyl 2-{[(4-chloro-3-nitrophenyl)carbonyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

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

A2193/0092244 [DBID]
BAS 01040528 [DBID]
EU-0085682 [DBID]
ZINC00847300 [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: 1.654
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 188.07
ACD/KOC (pH 5.5): 1345.86
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 10.61
ACD/KOC (pH 7.4): 75.93
Polar Surface Area: 142 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 245.5±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  1.119
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.827E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -15.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.6414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0170  (months      )
   Biowin4 (Primary Survey Model) :   3.4064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0169
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8879
 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):  4.28E-007 Pa (3.21E-009 mm Hg)
  Log Koa (Koawin est  ): 18.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01 
       Octanol/air (Koa) model:  1.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3540 E-12 cm3/molecule-sec
      Half-Life =     3.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.3
      Log Koc:  2.729 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.215 (BCF = 164.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+013  hours   (1.955E+012 days)
    Half-Life from Model Lake : 5.118E+014  hours   (2.132E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       4.77e-008       76.5         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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