ChemSpider 2D Image | 2-(Diethylamino)ethyl 3-(2-ethyl-2-methyltetrahydro-2H-pyran-4-yl)-3-hydroxybutanoate | C18H35NO4

2-(Diethylamino)ethyl 3-(2-ethyl-2-methyltetrahydro-2H-pyran-4-yl)-3-hydroxybutanoate

  • Molecular FormulaC18H35NO4
  • Average mass329.475 Da
  • Monoisotopic mass329.256622 Da
  • ChemSpider ID2562012

More details:

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

2-(Diethylamino)ethyl 3-(2-ethyl-2-methyltetrahydro-2H-pyran-4-yl)-3-hydroxybutanoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-3-(2-ethyl-2-methyltetrahydro-2H-pyran-4-yl)-3-hydroxybutanoat [German] [ACD/IUPAC Name]
2H-Pyran-4-propanoic acid, 2-ethyltetrahydro-β-hydroxy-β,2-dimethyl-, 2-(diethylamino)ethyl ester [ACD/Index Name]
3-(2-Éthyl-2-méthyltétrahydro-2H-pyran-4-yl)-3-hydroxybutanoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
2-(diethylamino)ethyl 3-(2-ethyl-2-methyloxan-4-yl)-3-hydroxybutanoate
763883-37-0 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 426.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±6.0 kJ/mol
    Flash Point: 211.5±21.8 °C
    Index of Refraction: 1.472
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): -0.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 1.65
    ACD/KOC (pH 7.4): 15.05
    Polar Surface Area: 59 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 327.0±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-007 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):  318.4
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4772.6 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 :   6.19E-014  atm-m3/mole
   Group Method:   5.11E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.794E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1556
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9236  (months      )
   Biowin4 (Primary Survey Model) :   2.9967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.1924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5551
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  65.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1011 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.72
      Log Koc:  1.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.069E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.333  years  
  Kb Half-Life at pH 7:      43.330  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.482 (BCF = 30.35)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+010  hours   (7.154E+008 days)
    Half-Life from Model Lake : 1.873E+011  hours   (7.804E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       8.07e-007       2            1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement