ChemSpider 2D Image | 1-(1-Benzyl-4-piperidinyl)-3-(4-ethoxyphenyl)urea | C21H27N3O2

1-(1-Benzyl-4-piperidinyl)-3-(4-ethoxyphenyl)urea

  • Molecular FormulaC21H27N3O2
  • Average mass353.458 Da
  • Monoisotopic mass353.210327 Da
  • ChemSpider ID2961044

More details:






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

1-(1-Benzyl-4-piperidinyl)-3-(4-ethoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-(1-Benzyl-4-piperidinyl)-3-(4-ethoxyphenyl)urea [ACD/IUPAC Name]
1-(1-Benzyl-4-pipéridinyl)-3-(4-éthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-ethoxyphenyl)-N'-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
1-(1-benzylpiperidin-4-yl)-3-(4-ethoxyphenyl)urea
1-(1-Benzyl-piperidin-4-yl)-3-(4-ethoxy-phenyl)-urea
C21H27N3O2
MFCD01480576
N-(1-benzyl-4-piperidinyl)-N'-(4-ethoxyphenyl)urea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 8.52
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 61.65
ACD/KOC (pH 7.4): 433.76
Polar Surface Area: 54 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 303.3±5.0 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  2.52
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.561 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 :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.4536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1271  (months      )
   Biowin4 (Primary Survey Model) :   3.1318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0696
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2030
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  3.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8319 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.55E+004
      Log Koc:  4.550 

 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 = 2.338 (BCF = 217.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.698E+011  hours   (3.207E+010 days)
    Half-Life from Model Lake : 8.397E+012  hours   (3.499E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       3.5e-007        1.61         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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