ChemSpider 2D Image | 1-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}-3-(1-naphthyl)urea | C23H23N3O4

1-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}-3-(1-naphthyl)urea

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID1240282

More details:

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

1-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-{4-[2-(4-Morpholinyl)-2-oxoethoxy]phenyl}-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-{4-[2-(4-Morpholinyl)-2-oxoéthoxy]phényl}-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
1-{4-[2-(Morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(1-naphthyl)urea
Urea, N-[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]-N'-1-naphthalenyl- [ACD/Index Name]
{[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]amino}-N-naphthylcarboxamide
1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-naphthalen-1-ylurea
1-[4-(2-Morpholin-4-yl-2-oxo-ethoxy)-phenyl]-3-naphthalen-1-yl-urea
1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(naphthalen-1-yl)urea
1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-naphthalen-1-ylurea
More...

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

A3607/0152871 [DBID]
AO-080/43378427 [DBID]
BAS 13091203 [DBID]
ZINC01426065 [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: 579.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.1±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 115.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 166.09
    ACD/KOC (pH 5.5): 1351.84
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 166.08
    ACD/KOC (pH 7.4): 1351.81
    Polar Surface Area: 80 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 302.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.3E-011 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):  19.92
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -18.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5492
   Biowin2 (Non-Linear Model)     :   0.2247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1822  (months      )
   Biowin4 (Primary Survey Model) :   3.5356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0480
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3148
 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):  5.73E-009 Pa (4.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  523 
       Octanol/air (Koa) model:  8.73E+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 = 296.9939 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.930 Min
   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    :  5839
      Log Koc:  3.766 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.171E+016  hours   (2.154E+015 days)
    Half-Life from Model Lake : 5.641E+017  hours   (2.35E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       4.9e-009        0.864        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement