ChemSpider 2D Image | Ethyl 3-(2-hydroxyethyl)-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate | C20H21NO5

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

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID898799

More details:

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-3-(2-hydroxyethyl)-6-methyl-, ethyl ester [ACD/Index Name]
3-(2-Hydroxyéthyl)-6-méthyl-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 3-(2-hydroxyethyl)-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(2-hydroxyethyl)-6-methyl-3,4-dihydro-2H-furo[3',2':3,4]naphtho[2,1-e][1,3]oxazin-5-carboxylat [German] [ACD/IUPAC Name]
379252-72-9 [RN]
AC1LKQ4M
AGN-PC-0JZT68
ethyl 3-(2-hydroxyethyl)-6-methyl-3,4-dihydro-2h-furo[3,2:3,4]naphtho[2,1-e][1,3]oxazine-5-carboxylate
ethyl 5-(2-hydroxyethyl)-2-methyl-4H,6H-1,3-oxazino[5',6'-4,3]naphtho[1,2-b]furan-3-carboxylate
ethyl 9-(2-hydroxyethyl)-4-methyl-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
More...

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

AF-399/40826259 [DBID]
IFLab1_004598 [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: 540.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 280.7±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 217.33
    ACD/KOC (pH 5.5): 1594.98
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.75
    ACD/KOC (pH 7.4): 1752.19
    Polar Surface Area: 72 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 275.1±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  5.732
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.52 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 :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.953E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.1689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6386
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  2.92E+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 = 159.9059 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 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    :  3210
      Log Koc:  3.506 

 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 = 1.264 (BCF = 18.37)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+011  hours   (9.125E+009 days)
    Half-Life from Model Lake : 2.389E+012  hours   (9.954E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.000364        1.61         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.661           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement