ChemSpider 2D Image | 1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-propanyl N-(2,4-dichlorobenzoyl)glycinate | C21H17Cl2N3O4S

1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-propanyl N-(2,4-dichlorobenzoyl)glycinate

  • Molecular FormulaC21H17Cl2N3O4S
  • Average mass478.348 Da
  • Monoisotopic mass477.031677 Da
  • ChemSpider ID3174405

More details:

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

1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-propanyl N-(2,4-dichlorobenzoyl)glycinate [ACD/IUPAC Name]
1-Oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]-2-propanyl-N-(2,4-dichlorbenzoyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(2,4-dichlorobenzoyl)-, 1-methyl-2-oxo-2-[(4-phenyl-2-thiazolyl)amino]ethyl ester [ACD/Index Name]
N-(2,4-Dichlorobenzoyl)glycinate de 1-oxo-1-[(4-phényl-1,3-thiazol-2-yl)amino]-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1288.58
ACD/KOC (pH 5.5): 5807.94
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 389.89
ACD/KOC (pH 7.4): 1757.35
Polar Surface Area: 126 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 332.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-016  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  0.08951
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.282E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -15.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8775
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7827  (months      )
   Biowin4 (Primary Survey Model) :   3.4716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7925
 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):  2.41E-011 Pa (1.81E-013 mm Hg)
  Log Koa (Koawin est  ): 20.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  3.73E+007 
   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 =  15.0847 E-12 cm3/molecule-sec
      Half-Life =     0.709 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.509 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    :  1.937E+004
      Log Koc:  4.287 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.574E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.966  days   
  Kb Half-Life at pH 7:       1.395  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.944 (BCF = 878.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+014  hours   (6.175E+012 days)
    Half-Life from Model Lake : 1.617E+015  hours   (6.737E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000417        17           1000       
   Water     7.09            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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