ChemSpider 2D Image | Diethyl di-4-morpholinylmalonate | C15H26N2O6

Diethyl di-4-morpholinylmalonate

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID2110160

More details:

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

1,3-diethyl 2,2-bis(morpholin-4-yl)propanedioate
Di-4-morpholinylmalonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl di-4-morpholinylmalonate [ACD/IUPAC Name]
Diethyl dimorpholin-4-ylmalonate
Diethyl-di-4-morpholinylmalonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2,2-di-4-morpholinyl-, diethyl ester [ACD/Index Name]
2,2-Di-morpholin-4-yl-malonic acid diethyl ester
diethyl dimorpholin-4-ylpropanedioate

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

CBDivE_006677 [DBID]
EU-0042053 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.2±28.7 °C
Index of Refraction: 1.506
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.22
ACD/KOC (pH 5.5): 481.07
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.23
ACD/KOC (pH 7.4): 481.18
Polar Surface Area: 78 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 272.4±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-005 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):  4.596e+005
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   5.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.415E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -11.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3506
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0104  (months      )
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5751
   Biowin6 (MITI Non-Linear Model):   0.3048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8859
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 284.9614 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.025 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0356 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+010  hours   (8.273E+008 days)
    Half-Life from Model Lake : 2.166E+011  hours   (9.025E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.4e-007        0.901        1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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