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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

More details:






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

    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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