ChemSpider 2D Image | [(2S,3R,4R)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-4-isopropyl-3,4-dihydro-2H-pyran-6-yl](4-morpholinyl)methanone | C21H37NO7

[(2S,3R,4R)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-4-isopropyl-3,4-dihydro-2H-pyran-6-yl](4-morpholinyl)methanone

  • Molecular FormulaC21H37NO7
  • Average mass415.521 Da
  • Monoisotopic mass415.256989 Da
  • ChemSpider ID5100737
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2S,3R,4R)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-4-isopropyl-3,4-dihydro-2H-pyran-6-yl](4-morpholinyl)methanon [German] [ACD/IUPAC Name]
[(2S,3R,4R)-2-Ethoxy-3-{2-[2-(2-hydroxyethoxy)ethoxy]ethyl}-4-isopropyl-3,4-dihydro-2H-pyran-6-yl](4-morpholinyl)methanone [ACD/IUPAC Name]
[(2S,3R,4R)-2-Éthoxy-3-{2-[2-(2-hydroxyéthoxy)éthoxy]éthyl}-4-isopropyl-3,4-dihydro-2H-pyran-6-yl](4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [(2S,3R,4R)-2-ethoxy-3,4-dihydro-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(1-methylethyl)-2H-pyran-6-yl]-4-morpholinyl- [ACD/Index Name]
DHPC1.1_000453
DHPC1.1_000482
DHPC1.3_000321

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

DHPC1_002432 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.513
Molar Refractivity: 109.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.96
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.96
Polar Surface Area: 87 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 362.7±5.0 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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-013  (Modified Grain method)
    Subcooled liquid VP: 9.06E-011 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):  2749
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4838e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -16.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5431
 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):  1.21E-008 Pa (9.06E-011 mm Hg)
  Log Koa (Koawin est  ): 16.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  1.57E+004 
   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 = 155.7466 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+015  hours   (1.493E+014 days)
    Half-Life from Model Lake :  3.91E+016  hours   (1.629E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.5e-008        1.23         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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