ChemSpider 2D Image | (3R)-N-(5-Methyl-1,2-oxazol-3-yl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide | C20H16N2O4

(3R)-N-(5-Methyl-1,2-oxazol-3-yl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID5783469

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-N-(5-Methyl-1,2-oxazol-3-yl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromen-6-carboxamid [German] [ACD/IUPAC Name]
(3R)-N-(5-Methyl-1,2-oxazol-3-yl)-1-oxo-3-phenyl-3,4-dihydro-1H-isochromene-6-carboxamide [ACD/IUPAC Name]
(3R)-N-(5-Méthyl-1,2-oxazol-3-yl)-1-oxo-3-phényl-3,4-dihydro-1H-isochromène-6-carboxamide [French] [ACD/IUPAC Name]
1H-2-Benzopyran-6-carboxamide, 3,4-dihydro-N-(5-methyl-3-isoxazolyl)-1-oxo-3-phenyl-, (3R)- [ACD/Index Name]

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

ZINC05032272 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 539.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.1±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 139.12
ACD/KOC (pH 5.5): 1190.83
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.12
ACD/KOC (pH 7.4): 1190.79
Polar Surface Area: 81 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 259.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  66.76
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2035
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6611
 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):  7.39E-008 Pa (5.54E-010 mm Hg)
  Log Koa (Koawin est  ): 15.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.6 
       Octanol/air (Koa) model:  349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8703 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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    :  1.086E+004
      Log Koc:  4.036 

 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 = 1.083 (BCF = 12.1)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.044E+011  hours   (1.268E+010 days)
    Half-Life from Model Lake : 3.321E+012  hours   (1.384E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       8.1e-005        1.58         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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