ChemSpider 2D Image | 2-({Oxo[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl}amino)ethyl 3,4-dichlorobenzoate | C20H15Cl2N3O4S

2-({Oxo[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl}amino)ethyl 3,4-dichlorobenzoate

  • Molecular FormulaC20H15Cl2N3O4S
  • Average mass464.322 Da
  • Monoisotopic mass463.016022 Da
  • ChemSpider ID2580165

More details:

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

2-({Oxo[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl}amino)ethyl 3,4-dichlorobenzoate [ACD/IUPAC Name]
2-({Oxo[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl}amino)ethyl-3,4-dichlorbenzoat [German] [ACD/IUPAC Name]
3,4-Dichlorobenzoate de 2-({2-oxo-2-[(4-phényl-1,3-thiazol-2-yl)amino]acétyl}amino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4-dichloro-, 2-[[1,2-dioxo-2-[(4-phenyl-2-thiazolyl)amino]ethyl]amino]ethyl ester [ACD/Index Name]
2-({2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl}amino)ethyl 3,4-dichlorobenzoate
2-(2-oxo-2-((4-phenylthiazol-2-yl)amino)acetamido)ethyl 3,4-dichlorobenzoate
2-[[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl]amino]ethyl 3,4-dichlorobenzoate
3,4-Dichloro-benzoic acid 2-[(4-phenyl-thiazol-2-ylaminooxalyl)-amino]-ethyl ester
663167-64-4 [RN]
AC1MNTEC
More...

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

AN-648/41701112 [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: 115.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 246.82
    ACD/KOC (pH 5.5): 1018.64
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 21.41
    ACD/KOC (pH 7.4): 88.37
    Polar Surface Area: 126 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 315.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-016  (Modified Grain method)
    Subcooled liquid VP: 2.4E-013 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):  0.1514
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.506E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -16.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8137  (months      )
   Biowin4 (Primary Survey Model) :   3.4919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1129
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5211
 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):  3.2E-011 Pa (2.4E-013 mm Hg)
  Log Koa (Koawin est  ): 21.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38E+004 
       Octanol/air (Koa) model:  6.17E+008 
   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 =  19.5497 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.565 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    :  4885
      Log Koc:  3.689 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.557E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.394  days   
  Kb Half-Life at pH 7:      83.943  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.819 (BCF = 658.7)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+015  hours   (1.452E+014 days)
    Half-Life from Model Lake : 3.802E+016  hours   (1.584E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       1.35e-005       13.1         1000       
   Water     7.51            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.72            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement