ChemSpider 2D Image | 4-[(4-Morpholinylcarbonyl)amino]phenyl 4-morpholinecarboxylate | C16H21N3O5

4-[(4-Morpholinylcarbonyl)amino]phenyl 4-morpholinecarboxylate

  • Molecular FormulaC16H21N3O5
  • Average mass335.355 Da
  • Monoisotopic mass335.148132 Da
  • ChemSpider ID655589

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

4-[(4-Morpholinylcarbonyl)amino]phenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-[(4-Morpholinylcarbonyl)amino]phenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 4-[(4-morpholinylcarbonyl)amino]phényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-[(4-morpholinylcarbonyl)amino]phenyl ester [ACD/Index Name]
[4-(morpholine-4-carbonylamino)phenyl] morpholine-4-carboxylate
4-(morpholin-4-ylcarbonylamino)phenyl morpholine-4-carboxylate
4-(MORPHOLINE-4-CARBONYLAMINO)PHENYL MORPHOLINE-4-CARBOXYLATE
4-(morpholine-4-carboxamido)phenyl morpholine-4-carboxylate
4-[(morpholin-4-ylcarbonyl)amino]phenyl morpholine-4-carboxylate
4-[(MORPHOLINE-4-CARBONYL)AMINO]PHENYL MORPHOLINE-4-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03429905 [DBID]
ZINC00197467 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 303.0±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.16
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 45.22
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.44
    ACD/KOC (pH 7.4): 45.21
    Polar Surface Area: 80 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 60.6±3.0 dyne/cm
    Molar Volume: 249.4±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-010  (Modified Grain method)
    Subcooled liquid VP: 7.41E-008 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):  251.3
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -16.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0273
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1354
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0202
 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):  9.88E-006 Pa (7.41E-008 mm Hg)
  Log Koa (Koawin est  ): 16.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  1.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9049 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (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 :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.799E+015  hours   (7.496E+013 days)
    Half-Life from Model Lake : 1.963E+016  hours   (8.177E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.41e-010       1.85         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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