ChemSpider 2D Image | Dimethyl [4-morpholinyl(phenyl)methyl]malonate | C16H21NO5

Dimethyl [4-morpholinyl(phenyl)methyl]malonate

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID522102

More details:

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

[4-Morpholinyl(phényl)méthyl]malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl [4-morpholinyl(phenyl)methyl]malonate [ACD/IUPAC Name]
Dimethyl [morpholin-4-yl(phenyl)methyl]malonate
Dimethyl-[4-morpholinyl(phenyl)methyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(4-morpholinylphenylmethyl)-, dimethyl ester [ACD/Index Name]
364743-74-8 [RN]
dimethyl [morpholin-4-yl(phenyl)methyl]propanedioate
dimethyl 2-(morpholino(phenyl)methyl)malonate
Dimethyl 2-[4-morpholinyl(phenyl)methyl]malonate
dimethyl 2-[morpholin-4-yl(phenyl)methyl]propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_005815 [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: 418.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.1±28.7 °C
Index of Refraction: 1.529
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 9.89
ACD/KOC (pH 5.5): 163.08
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.76
ACD/KOC (pH 7.4): 226.98
Polar Surface Area: 65 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 257.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-005  (Modified Grain method)
    Subcooled liquid VP: 7.25E-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):  2.42e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76748 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 :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.779E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.3422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1832
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.3011 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.2
      Log Koc:  2.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.753E+009  hours   (2.814E+008 days)
    Half-Life from Model Lake : 7.367E+010  hours   (3.069E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.05e-006       1.53         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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