ChemSpider 2D Image | Ethyl 6-methyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate | C25H30N2O5

Ethyl 6-methyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate

  • Molecular FormulaC25H30N2O5
  • Average mass438.516 Da
  • Monoisotopic mass438.215485 Da
  • ChemSpider ID1257259

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

2H-Furo[3',2':3,4]naphth[2,1-e]-1,3-oxazine-5-carboxylic acid, 3,4-dihydro-6-methyl-3-[3-(4-morpholinyl)propyl]-, ethyl ester [ACD/Index Name]
6-Méthyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphto[2,1-e][1,3]oxazine-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate [ACD/IUPAC Name]
Ethyl 6-methyl-3-[3-(morpholin-4-yl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
Ethyl-6-methyl-3-[3-(4-morpholinyl)propyl]-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-carboxylat [German] [ACD/IUPAC Name]
2-Methyl-5-(3-morpholin-4-yl-propyl)-5,6-dihydro-4H-1,7-dioxa-5-aza-cyclopenta[l]phenanthrene-3-carboxylic acid ethyl ester
380539-25-3 [RN]
ethyl 2-methyl-5-(3-morpholin-4-ylpropyl)-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1,2-b]furan-3-carboxylate
ethyl 4-methyl-9-[3-(morpholin-4-yl)propyl]-3,11-dioxa-9-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
ethyl 6-methyl-3-(3-morpholinopropyl)-3,4-dihydro-2h-furo[3,2:3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0012004 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.2±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 123.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 20.75
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 149.63
    ACD/KOC (pH 7.4): 950.06
    Polar Surface Area: 64 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 358.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-012  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  0.3822
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.201E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1417
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0936
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5575
 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):  1.31E-007 Pa (9.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  1.43E+005 
   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 = 308.6611 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.950 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.847E+004
      Log Koc:  4.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.511 (BCF = 324.3)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+012  hours   (8.226E+010 days)
    Half-Life from Model Lake : 2.154E+013  hours   (8.974E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.48e-006       0.832        1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

    Click to predict properties on the Chemicalize site


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