ChemSpider 2D Image | Ethyl 3-(benzoylamino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate | C21H17NO5

Ethyl 3-(benzoylamino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate

  • Molecular FormulaC21H17NO5
  • Average mass363.363 Da
  • Monoisotopic mass363.110687 Da
  • ChemSpider ID2044295

More details:






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

2H-Pyran-5-carboxylic acid, 3-(benzoylamino)-2-oxo-6-phenyl-, ethyl ester [ACD/Index Name]
3-(Benzoylamino)-2-oxo-6-phényl-2H-pyrane-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(benzoylamino)-2-oxo-6-phenyl-2H-pyran-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(benzoylamino)-2-oxo-6-phenyl-2H-pyran-5-carboxylat [German] [ACD/IUPAC Name]
[127143-18-4]
1-(2,4-dimethylphenyl)-3-methyl-thiourea
1-(2,4-Dimethylphenyl)-3-methylthiourea [ACD/IUPAC Name]
127143-18-4 [RN]
ethyl 3-benzamido-2-oxo-6-phenyl-2H-pyran-5-carboxylate
ethyl 5-benzamido-6-oxo-2-phenylpyran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet1_004905 [DBID]
MixCom3_000123 [DBID]
MLS000543225 [DBID]
SMR000169194 [DBID]
ZINC02508423 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.4±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.45
ACD/KOC (pH 5.5): 592.33
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.90
ACD/KOC (pH 7.4): 586.12
Polar Surface Area: 82 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 275.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.3E-010 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):  94.03
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.407E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -11.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3892
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9966  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.3758
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0331
 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):  4.4E-008 Pa (3.3E-010 mm Hg)
  Log Koa (Koawin est  ): 13.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.2 
       Octanol/air (Koa) model:  8.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7198 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   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    :  4416
      Log Koc:  3.645 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.867 (BCF = 7.359)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+010  hours   (6.167E+008 days)
    Half-Life from Model Lake : 1.615E+011  hours   (6.728E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00312         2.1          1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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