ChemSpider 2D Image | 1-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylurea | C20H23N3O2

1-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylurea

  • Molecular FormulaC20H23N3O2
  • Average mass337.415 Da
  • Monoisotopic mass337.179016 Da
  • ChemSpider ID4120784

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

1-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-{2-[(4-Methyl-1-piperidinyl)carbonyl]phenyl}-3-phenylurea [ACD/IUPAC Name]
1-{2-[(4-Méthyl-1-pipéridinyl)carbonyl]phényl}-3-phénylurée [French] [ACD/IUPAC Name]
Urea, N-[2-[(4-methyl-1-piperidinyl)carbonyl]phenyl]-N'-phenyl- [ACD/Index Name]
1-[2-(4-methylpiperidine-1-carbonyl)phenyl]-3-phenylurea
1-[2-(4-Methyl-piperidine-1-carbonyl)-phenyl]-3-phenyl-urea
1-{2-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-3-phenylurea
3-[2-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYL]-1-PHENYLUREA
875181-99-0 [RN]
AC1NKKLI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43245548 [DBID]
ZINC06728291 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 444.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.5±24.0 °C
    Index of Refraction: 1.646
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 242.12
    ACD/KOC (pH 5.5): 1770.50
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 242.12
    ACD/KOC (pH 7.4): 1770.48
    Polar Surface Area: 61 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 274.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-011  (Modified Grain method)
    Subcooled liquid VP: 8.77E-009 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):  2.317
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19194 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0007
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8927
 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):  1.17E-006 Pa (8.77E-009 mm Hg)
  Log Koa (Koawin est  ): 18.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  2.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8933 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8435
      Log Koc:  3.926 

 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 = 2.458 (BCF = 287.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.573E+012  hours   (1.489E+011 days)
    Half-Life from Model Lake : 3.898E+013  hours   (1.624E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       3.21e-007       2.29         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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