ChemSpider 2D Image | 10-Methyl-3-(2-phenylethyl)-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one | C23H25NO3

10-Methyl-3-(2-phenylethyl)-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one

  • Molecular FormulaC23H25NO3
  • Average mass363.449 Da
  • Monoisotopic mass363.183441 Da
  • ChemSpider ID1394489

More details:

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

10-Methyl-3-(2-phenylethyl)-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-on [German] [ACD/IUPAC Name]
10-Methyl-3-(2-phenylethyl)-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one [ACD/IUPAC Name]
10-Méthyl-3-(2-phényléthyl)-6-propyl-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-8-one [French] [ACD/IUPAC Name]
2H,8H-Pyrano[3,2-g]-1,3-benzoxazin-8-one, 3,4-dihydro-10-methyl-3-(2-phenylethyl)-6-propyl- [ACD/Index Name]
10-methyl-3-(2-phenylethyl)-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
853895-40-6 [RN]
9-Methyl-3-phenethyl-5-propyl-3,4-dihydro-2H-1,8-dioxa-3-aza-anthracen-7-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 726.27
    ACD/KOC (pH 5.5): 2958.28
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1859.62
    ACD/KOC (pH 7.4): 7574.73
    Polar Surface Area: 39 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 312.7±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1.422
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9128
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.2093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9393
 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):  2.19E-006 Pa (1.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37 
       Octanol/air (Koa) model:  2.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.9213 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+005
      Log Koc:  5.292 

 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 = 3.416 (BCF = 2609)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+006  hours   (9.55E+004 days)
    Half-Life from Model Lake :   2.5E+007  hours   (1.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0126          0.822        1000       
   Water     6.21            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  39.6            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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