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Search term: MF = 'C_{17}H_{19}NO_{6}'
ChemSpider 2D Image | 3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl 4-morpholinecarboxylate | C17H19NO6

3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl 4-morpholinecarboxylate

  • Molecular FormulaC17H19NO6
  • Average mass333.336 Da
  • Monoisotopic mass333.121246 Da
  • ChemSpider ID565225

More details:

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

3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl 4-morpholinecarboxylate [ACD/IUPAC Name]
3-(ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl morpholine-4-carboxylate
3-(Ethoxycarbonyl)-2-methyl-1-benzofuran-5-yl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 3-(éthoxycarbonyl)-2-méthyl-1-benzofuran-5-yle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 3-(ethoxycarbonyl)-2-methyl-5-benzofuranyl ester [ACD/Index Name]
Morpholine-4-carboxylic acid 3-ethoxycarbonyl-2-methyl-benzofuran-5-yl ester
(3-ethoxycarbonyl-2-methyl-1-benzofuran-5-yl) morpholine-4-carboxylate
3-(ethoxycarbonyl)-2-methylbenzo[b]furan-5-yl morpholine-4-carboxylate
3-(ethoxycarbonyl)-2-methylbenzofuran-5-yl morpholine-4-carboxylate
302952-37-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02771206 [DBID]
MLS000034880 [DBID]
SMR000011463 [DBID]
ZINC00071216 [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: 470.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 238.1±28.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.66
    ACD/KOC (pH 5.5): 1424.31
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.66
    ACD/KOC (pH 7.4): 1424.31
    Polar Surface Area: 78 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 259.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-007  (Modified Grain method)
    Subcooled liquid VP: 3.77E-006 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):  45.64
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  612.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5499
   Biowin2 (Non-Linear Model)     :   0.6252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4410
 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):  0.000503 Pa (3.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00597 
       Octanol/air (Koa) model:  5.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2461 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.4
      Log Koc:  1.966 

 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 = 1.313 (BCF = 20.57)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.408E+009  hours   (1.003E+008 days)
    Half-Life from Model Lake : 2.626E+010  hours   (1.094E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       4.53e-006       3.08         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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