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Search term: MF = 'C_{19}H_{27}N_{3}O_{2}'
ChemSpider 2D Image | 1-Cyclohexyl-3-[2-(1-piperidinylcarbonyl)phenyl]urea | C19H27N3O2

1-Cyclohexyl-3-[2-(1-piperidinylcarbonyl)phenyl]urea

  • Molecular FormulaC19H27N3O2
  • Average mass329.437 Da
  • Monoisotopic mass329.210327 Da
  • ChemSpider ID2413407

More details:

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

1-Cyclohexyl-3-[2-(1-piperidinylcarbonyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(1-piperidinylcarbonyl)phenyl]urea [ACD/IUPAC Name]
1-Cyclohexyl-3-[2-(1-pipéridinylcarbonyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[2-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
(cyclohexylamino)-N-[2-(piperidylcarbonyl)phenyl]carboxamide
1-cyclohexyl-3-[2-(piperidin-1-ylcarbonyl)phenyl]urea
1-cyclohexyl-3-[2-(piperidine-1-carbonyl)phenyl]urea
1-Cyclohexyl-3-[2-(piperidine-1-carbonyl)-phenyl]-urea
875122-90-0 [RN]
LIBKCWSTNJMFGU-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40625602 [DBID]
BAS 12341821 [DBID]
ZINC04488335 [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: 498.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.2±26.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.95
    ACD/KOC (pH 5.5): 1327.67
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.95
    ACD/KOC (pH 7.4): 1327.66
    Polar Surface Area: 61 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 52.0±5.0 dyne/cm
    Molar Volume: 281.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  2.316
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.548 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 :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.530E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8009
   Biowin2 (Non-Linear Model)     :   0.7353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4169  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2742
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  5.3E+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 =  87.6449 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 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    :  784.6
      Log Koc:  2.895 

 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 = 2.501 (BCF = 317.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.48E+011  hours   (2.7E+010 days)
    Half-Life from Model Lake : 7.069E+012  hours   (2.945E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       6.07e-007       2.93         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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