ChemSpider 2D Image | 1-[(1-Methyl-4-phenyl-4-piperidinyl)methyl]-3-phenylurea | C20H25N3O

1-[(1-Methyl-4-phenyl-4-piperidinyl)methyl]-3-phenylurea

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID4462488

More details:

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

1-[(1-Methyl-4-phenyl-4-piperidinyl)methyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[(1-Methyl-4-phenyl-4-piperidinyl)methyl]-3-phenylurea [ACD/IUPAC Name]
1-[(1-Méthyl-4-phényl-4-pipéridinyl)méthyl]-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-N'-phenyl- [ACD/Index Name]
1-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-3-phenylurea
3-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-1-phenylurea
MFCD06619225
N-[(1-methyl-4-phenyl(4-piperidyl))methyl](phenylamino)carboxamide
N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]-N'-phenylurea
N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-N'-phenylurea

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

A3969/0169195 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 453.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.71
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 13.70
    ACD/KOC (pH 7.4): 100.95
    Polar Surface Area: 44 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 287.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  4.816
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.594 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 :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4606
   Biowin2 (Non-Linear Model)     :   0.1265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0615  (months      )
   Biowin4 (Primary Survey Model) :   2.9494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0564
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6246
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 15.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  1.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1228 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.334E+004
      Log Koc:  4.637 

 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 = 2.247 (BCF = 176.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.351E+010  hours   (1.813E+009 days)
    Half-Life from Model Lake : 4.747E+011  hours   (1.978E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.1e-006        1.78         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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