ChemSpider 2D Image | 1-Oxo-1-[(2,4,6-trichlorophenyl)amino]-2-propanyl 3,5-dimethyl-1,2-oxazole-4-carboxylate | C15H13Cl3N2O4

1-Oxo-1-[(2,4,6-trichlorophenyl)amino]-2-propanyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC15H13Cl3N2O4
  • Average mass391.634 Da
  • Monoisotopic mass389.994080 Da
  • ChemSpider ID4207774

More details:

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

1-Oxo-1-[(2,4,6-trichlorophenyl)amino]-2-propanyl 3,5-dimethyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
1-Oxo-1-[(2,4,6-trichlorphenyl)amino]-2-propanyl-3,5-dimethyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3,5-Diméthyl-1,2-oxazole-4-carboxylate de 1-oxo-1-[(2,4,6-trichlorophényl)amino]-2-propanyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3,5-dimethyl-, 1-methyl-2-oxo-2-[(2,4,6-trichlorophenyl)amino]ethyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 788.95
ACD/KOC (pH 5.5): 4123.86
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 787.34
ACD/KOC (pH 7.4): 4115.45
Polar Surface Area: 81 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 266.1±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 3.26E-008 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):  7.198
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5075
   Biowin2 (Non-Linear Model)     :   0.3376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6502  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0850
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9466
 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):  4.35E-006 Pa (3.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  57.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5855 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4811
      Log Koc:  3.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.717 (BCF = 52.1)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.103E+009  hours   (3.376E+008 days)
    Half-Life from Model Lake : 8.839E+010  hours   (3.683E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.1e-005        20.4         1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

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