ChemSpider 2D Image | 1-(1-Benzyl-4-piperidinyl)-3-phenylurea | C19H23N3O

1-(1-Benzyl-4-piperidinyl)-3-phenylurea

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID3279711

More details:






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

1-(1-Benzyl-4-piperidinyl)-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-(1-Benzyl-4-piperidinyl)-3-phenylurea [ACD/IUPAC Name]
1-(1-Benzyl-4-pipéridinyl)-3-phénylurée [French] [ACD/IUPAC Name]
1-(1-Benzyl-piperidin-4-yl)-3-phenyl-urea
MFCD00249080 [MDL number]
N-(1-benzylpiperidin-4-yl)-N'-phenylurea
Urea, N-phenyl-N'-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
1-(1-benzylpiperidin-4-yl)-3-phenylurea
3-(1-benzylpiperidin-4-yl)-1-phenylurea
41220-40-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 438.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 219.0±28.7 °C
Index of Refraction: 1.619
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.43
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 24.90
ACD/KOC (pH 7.4): 225.54
Polar Surface Area: 44 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 265.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  14.22
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.437 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 :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.245E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.4976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1754
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2046
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 15.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.4170 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.704E+004
      Log Koc:  4.432 

 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 = 1.898 (BCF = 79.02)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+010  hours   (2.345E+009 days)
    Half-Life from Model Lake : 6.139E+011  hours   (2.558E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       9.84e-007       1.61         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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