ChemSpider 2D Image | 1-(3-Benzyl-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-yl)ethanone | C24H21NO3

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

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID1007822

More details:

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

1-(3-Benzyl-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-6-methyl-3-(phenylmethyl)-2H-furo[3',2':3,4]naphth[2,1-e]-1,3-oxazin-5-yl]-
1-(3-benzyl-6-methyl-3,4-dihydro-2H-furo[3,2:3,4]naphtho[2,1-e][1,3]oxazin-5-yl)ethan-1-one
1-(5-Benzyl-2-methyl-5,6-dihydro-4H-1,7-dioxa-5-aza-cyclopenta[l]phenanthren-3-yl)-ethanone
3-acetyl-2-methyl-5-benzyl-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1,2-b]furan
438486-77-2 [RN]
MFCD03447729

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

EU-0045433 [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: 546.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.6±30.1 °C
    Index of Refraction: 1.675
    Molar Refractivity: 111.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1442.02
    ACD/KOC (pH 5.5): 6211.50
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1556.99
    ACD/KOC (pH 7.4): 6706.71
    Polar Surface Area: 43 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 295.5±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-011  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  0.08358
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.4214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9901  (months      )
   Biowin4 (Primary Survey Model) :   3.0151  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6794
 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):  1.19E-006 Pa (8.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.1967 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.053E+005
      Log Koc:  5.608 

 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 = 2.642 (BCF = 438.1)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.339E+008  hours   (2.641E+007 days)
    Half-Life from Model Lake : 6.916E+009  hours   (2.881E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000823        1.45         1000       
   Water     4.4             1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  32.9            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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