ChemSpider 2D Image | 1-Benzyl-1-[3-(4-morpholinyl)propyl]-3-phenylurea | C21H27N3O2

1-Benzyl-1-[3-(4-morpholinyl)propyl]-3-phenylurea

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID2264327

More details:






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

1-Benzyl-1-[3-(4-morpholinyl)propyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-Benzyl-1-[3-(4-morpholinyl)propyl]-3-phenylurea [ACD/IUPAC Name]
1-Benzyl-1-[3-(4-morpholinyl)propyl]-3-phénylurée [French] [ACD/IUPAC Name]
1-benzyl-1-[3-(morpholin-4-yl)propyl]-3-phenylurea
Urea, N-[3-(4-morpholinyl)propyl]-N'-phenyl-N-(phenylmethyl)- [ACD/Index Name]
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-phenylurea
1-Benzyl-1-(3-morpholin-4-yl-propyl)-3-phenyl-urea
516485-20-4 [RN]
N-(3-morpholin-4-ylpropyl)(phenylamino)-N-benzylcarboxamide
N-benzyl-N-[3-(4-morpholinyl)propyl]-N'-phenylurea

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.5±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 28.80
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 98.03
ACD/KOC (pH 7.4): 816.12
Polar Surface Area: 45 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 304.6±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  19.98
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.031 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 :   4.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.911E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -13.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2828
   Biowin2 (Non-Linear Model)     :   0.0169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1986  (months      )
   Biowin4 (Primary Survey Model) :   3.0498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1691
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4234
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 16.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  9.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9587 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7079
      Log Koc:  3.850 

 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 = 1.528 (BCF = 33.69)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.347E+012  hours   (9.779E+010 days)
    Half-Life from Model Lake :  2.56E+013  hours   (1.067E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       1.71e-007       1.22         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.219           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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