ChemSpider 2D Image | N-[2-({3-[4-(Benzyloxy)phenoxy]-2-hydroxypropyl}amino)ethyl]-4-morpholinecarboxamide | C23H31N3O5

N-[2-({3-[4-(Benzyloxy)phenoxy]-2-hydroxypropyl}amino)ethyl]-4-morpholinecarboxamide

  • Molecular FormulaC23H31N3O5
  • Average mass429.509 Da
  • Monoisotopic mass429.226379 Da
  • ChemSpider ID2285577

More details:

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

274-059-8 [EINECS]
4-Morpholinecarboxamide, N-[2-[[2-hydroxy-3-[4-(phenylmethoxy)phenoxy]propyl]amino]ethyl]- [ACD/Index Name]
69630-21-3 [RN]
N-[2-({3-[4-(Benzyloxy)phenoxy]-2-hydroxypropyl}amino)ethyl]-4-morpholincarboxamid [German] [ACD/IUPAC Name]
N-[2-({3-[4-(Benzyloxy)phenoxy]-2-hydroxypropyl}amino)ethyl]-4-morpholinecarboxamide [ACD/IUPAC Name]
N-[2-({3-[4-(Benzyloxy)phénoxy]-2-hydroxypropyl}amino)éthyl]-4-morpholinecarboxamide [French] [ACD/IUPAC Name]
N-[2-({3-[4-(Benzyloxy)phenoxy]-2-hydroxypropyl}amino)ethyl]morpholine-4-carboxamide
N-[2-[[2-Hydroxy-3-[4-(phenylmethoxy)phenoxy]propyl]amino]ethyl]-4-morpholinecarboxamide
N-(2-((2-Hydroxy-3-(4-(phenylmethoxy)phenoxy)propyl)amino)ethyl)morpholine-4-carboxamide
N-(2-((3-(4-(Benzyloxy)phenoxy)-2-hydroxypropyl)amino)ethyl)morpholine-4-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 695.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.5±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 22.83
Polar Surface Area: 92 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 354.4±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-016  (Modified Grain method)
    Subcooled liquid VP: 2.24E-013 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):  204.5
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9758.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -21.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9002
   Biowin2 (Non-Linear Model)     :   0.8812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2648
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0549
 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):  2.99E-011 Pa (2.24E-013 mm Hg)
  Log Koa (Koawin est  ): 22.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+005 
       Octanol/air (Koa) model:  8.18E+009 
   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 = 178.4637 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 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    :  1243
      Log Koc:  3.094 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.456 (BCF = 0.3499)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+020  hours   (4.77E+018 days)
    Half-Life from Model Lake : 1.249E+021  hours   (5.203E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       9.21e-010       1.44         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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