ChemSpider 2D Image | 1-{3-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}ethanone | C23H23N3O3

1-{3-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}ethanone

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID1007828

More details:

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

1-{3-[3-(1H-Imidazol-1-yl)propyl]-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl}ethanone
ethanone, 1-[3,4-dihydro-3-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2H-furo[3',2':3,4]naphth[2,1-e]-1,3-oxazin-5-yl]-
1-(3-(3-(1H-imidazol-1-yl)propyl)-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl)ethanone
1-[5-(3-Imidazol-1-yl-propyl)-2-methyl-5,6-dihydro-4H-1,7-dioxa-5-aza-cyclopenta[l]phenanthren-3-yl]-ethanone
380458-12-8 [RN]
3-acetyl-5-(3-imidazolylpropyl)-2-methyl-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1 ,2-b]furan
3-acetyl-5-(3-imidazolylpropyl)-2-methyl-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1,2-b]furan
AF-399/40910570
AGN-PC-0K1U6D
AKOS000808038
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0012034 [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: 636.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 110.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 4.29
    ACD/KOC (pH 5.5): 37.76
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 95.76
    ACD/KOC (pH 7.4): 843.46
    Polar Surface Area: 61 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 294.9±7.0 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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.19E-013  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.4214
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5503
   Biowin2 (Non-Linear Model)     :   0.0853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9283  (months      )
   Biowin4 (Primary Survey Model) :   2.9842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6214
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 16.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  4.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9113 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  8.103E+004
      Log Koc:  4.909 

 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 = 1.908 (BCF = 80.98)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+010  hours   (1.138E+009 days)
    Half-Life from Model Lake :  2.98E+011  hours   (1.242E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00106         1.21         1000       
   Water     7.86            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.41            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


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