ChemSpider 2D Image | Dioxaphetyl butyrate | C22H27NO3

Dioxaphetyl butyrate

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID43838

More details:






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

207-402-7 [EINECS]
4-(4-Morpholinyl)-2,2-diphénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
467-86-7 [RN]
4-Morpholinebutanoic acid, α,α-diphenyl-, ethyl ester
4-Morpholinebutanoic acid, α,α-diphenyl-, ethyl ester [ACD/Index Name]
4-Morpholinebutyric acid, α,α-diphenyl-, ethyl ester
4-Morpholino-2,2-diphenylbutyric Acid Ethyl Ester
611
a,a-Diphenyl-4-morpholinebutanoic Acid Ethyl Ester
Amidalgon [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DEA No. 9621 [DBID]
NSC88047 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2747 (estimated with error: 89) NIST Spectra mainlib_58789
    • Retention Index (Normal Alkane):

      2491 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 467867; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 494.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 38.99
ACD/KOC (pH 5.5): 199.72
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 669.55
ACD/KOC (pH 7.4): 3429.72
Polar Surface Area: 39 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 320.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-008  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  24.47
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.911 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 :   9.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2731
   Biowin2 (Non-Linear Model)     :   0.1534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1267  (months      )
   Biowin4 (Primary Survey Model) :   3.1253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6580
 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):  0.000129 Pa (9.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  6.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.456 
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.1693 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.935E+004
      Log Koc:  4.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.959E-005  L/mol-sec
  Kb Half-Life at pH 8:     442.886  years  
  Kb Half-Life at pH 7:    4428.861  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.357 (BCF = 227.5)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+008  hours   (5.051E+006 days)
    Half-Life from Model Lake : 1.322E+009  hours   (5.51E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       8.76e-005       1.57         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.38            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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