ChemSpider 2D Image | 4-Morpholinylmethyl 2-(1,3-dicyclohexyl-2,4,6-trioxohexahydro-5-pyrimidinyl)propanoate | C24H37N3O6

4-Morpholinylmethyl 2-(1,3-dicyclohexyl-2,4,6-trioxohexahydro-5-pyrimidinyl)propanoate

  • Molecular FormulaC24H37N3O6
  • Average mass463.567 Da
  • Monoisotopic mass463.268250 Da
  • ChemSpider ID2334615

More details:

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

2-(1,3-Dicyclohexyl-2,4,6-trioxohexahydro-5-pyrimidinyl)propanoate de 4-morpholinylméthyle [French] [ACD/IUPAC Name]
4-Morpholinylmethyl 2-(1,3-dicyclohexyl-2,4,6-trioxohexahydro-5-pyrimidinyl)propanoate [ACD/IUPAC Name]
4-Morpholinylmethyl-2-(1,3-dicyclohexyl-2,4,6-trioxohexahydro-5-pyrimidinyl)propanoat [German] [ACD/IUPAC Name]
5-Pyrimidineacetic acid, 1,3-dicyclohexylhexahydro-α-methyl-2,4,6-trioxo-, 4-morpholinylmethyl ester [ACD/Index Name]
129750-91-0 [RN]
5-Pyrimidineaceticacid, 1,3-dicyclohexylhexahydro-a-methyl-5-(4-morpholinylmethyl)-2,4,6-trioxo-
MORPHOLIN-4-YLMETHYL 2-(1,3-DICYCLOHEXYL-2,4,6-TRIOXO-1,3-DIAZINAN-5-Y L)PROPANOATE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±32.3 °C
Index of Refraction: 1.549
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 25.12
ACD/KOC (pH 5.5): 285.52
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.86
Polar Surface Area: 96 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 375.0±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-012 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):  1.364
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  488.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.411E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -16.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1484
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0515  (months      )
   Biowin4 (Primary Survey Model) :   3.1101  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0940
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1054
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 20.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  3.29E+007 
   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 = 198.7696 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  97.5
      Log Koc:  1.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.387E-004  L/mol-sec
  Kb Half-Life at pH 8:      92.022  years  
  Kb Half-Life at pH 7:     920.221  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.962 (BCF = 91.65)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+015  hours   (9.986E+013 days)
    Half-Life from Model Lake : 2.614E+016  hours   (1.089E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       4.37e-006       1.29         1000       
   Water     9.28            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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