ChemSpider 2D Image | 1-[3-(4-Morpholinyl)propyl]-3-(1-naphthyl)urea | C18H23N3O2

1-[3-(4-Morpholinyl)propyl]-3-(1-naphthyl)urea

  • Molecular FormulaC18H23N3O2
  • Average mass313.394 Da
  • Monoisotopic mass313.179016 Da
  • ChemSpider ID1465200

More details:

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

1-[3-(4-Morpholinyl)propyl]-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
1-[3-(Morpholin-4-yl)propyl]-3-(1-naphthyl)urea
Urea, N-[3-(4-morpholinyl)propyl]-N'-1-naphthalenyl- [ACD/Index Name]
1-(3-morpholin-4-ylpropyl)-3-naphthalen-1-ylurea
1-(3-Morpholin-4-yl-propyl)-3-naphthalen-1-yl-urea
1-[3-(MORPHOLIN-4-YL)PROPYL]-3-(NAPHTHALEN-1-YL)UREA
1-[3-(morpholin-4-yl)propyl]-3-naphthalen-1-ylurea
329220-85-1 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 488.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.2±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 92.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.39
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 27.62
    ACD/KOC (pH 7.4): 328.52
    Polar Surface Area: 54 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 263.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-010  (Modified Grain method)
    Subcooled liquid VP: 7.24E-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):  149.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  771.71 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 :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0457
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2431  (months      )
   Biowin4 (Primary Survey Model) :   3.0978  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5661
 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):  9.65E-006 Pa (7.24E-008 mm Hg)
  Log Koa (Koawin est  ): 16.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  3.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.6263 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.474 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9175
      Log Koc:  3.963 

 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 = 0.955 (BCF = 9.025)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.017E+012  hours   (1.674E+011 days)
    Half-Life from Model Lake : 4.383E+013  hours   (1.826E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.02e-008       0.716        1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement