ChemSpider 2D Image | 3-[2-(3,4-Dimethoxyphenyl)ethyl]-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one | C25H29NO5

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

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID1393461

More details:






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

2H,8H-Pyrano[3,2-g]-1,3-benzoxazin-8-one, 3-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-10-methyl-6-propyl- [ACD/Index Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-on [German] [ACD/IUPAC Name]
3-[2-(3,4-Dimethoxyphenyl)ethyl]-10-methyl-6-propyl-3,4-dihydro-2H,8H-chromeno[6,7-e][1,3]oxazin-8-one [ACD/IUPAC Name]
3-[2-(3,4-Diméthoxyphényl)éthyl]-10-méthyl-6-propyl-3,4-dihydro-2H,8H-chroméno[6,7-e][1,3]oxazin-8-one [French] [ACD/IUPAC Name]
3-[2-(3,4-dimethoxyphenyl)ethyl]-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
3-[2-(3,4-dimethoxyphenyl)ethyl]-10-methyl-6-propyl-2H,4H-chromeno[6,7-e]1,3-o xazin-8-one
3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-9-methyl-5-propyl-3,4-dihydro-2H-1,8-dioxa-3-aza-anthracen-7-one
853895-81-5 [RN]
AC1LX8KT
AGN-PC-0K8ZJ4
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 118.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 966.27
    ACD/KOC (pH 5.5): 4182.98
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1520.32
    ACD/KOC (pH 7.4): 6581.43
    Polar Surface Area: 57 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 360.7±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) =  4.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  238.81  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.96E-012  (Modified Grain method)
        Subcooled liquid VP: 1.01E-009 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):  1.217
           log Kow used: 4.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.033339 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 :   1.70E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.271E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.99  (KowWin est)
      Log Kaw used:  -10.158  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.148
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0199
       Biowin2 (Non-Linear Model)     :   0.9988
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8246  (months      )
       Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4351
       Biowin6 (MITI Non-Linear Model):   0.1218
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7698
     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):  1.35E-007 Pa (1.01E-009 mm Hg)
      Log Koa (Koawin est  ): 15.148
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.3 
           Octanol/air (Koa) model:  345 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 227.9565 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.563 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): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.455E+005
          Log Koc:  5.649 
    
     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 = 3.143 (BCF = 1390)
           log Kow used: 4.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.088E+008  hours   (2.953E+007 days)
        Half-Life from Model Lake : 7.732E+009  hours   (3.222E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.38  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    76.71  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       0.00575         0.722        1000       
       Water     7.23            1.44e+003    1000       
       Soil      71.2            2.88e+003    1000       
       Sediment  21.6            1.3e+004     0          
         Persistence Time: 2.86e+003 hr
    
    
    
    
                        

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