ChemSpider 2D Image | 1-Cyclohexyl-3-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}urea | C19H28N4O2

1-Cyclohexyl-3-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}urea

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID4125114

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

1-Cyclohexyl-3-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}harnstoff [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-{2-[(4-methyl-1-piperazinyl)carbonyl]phenyl}urea [ACD/IUPAC Name]
1-Cyclohexyl-3-{2-[(4-méthyl-1-pipérazinyl)carbonyl]phényl}urée [French] [ACD/IUPAC Name]
Urea, N-cyclohexyl-N'-[2-[(4-methyl-1-piperazinyl)carbonyl]phenyl]- [ACD/Index Name]
(cyclohexylamino)-N-{2-[(4-methylpiperazinyl)carbonyl]phenyl}carboxamide
1-cyclohexyl-3-[2-(4-methylpiperazine-1-carbonyl)phenyl]urea
1-Cyclohexyl-3-[2-(4-methyl-piperazine-1-carbonyl)-phenyl]-urea
1-cyclohexyl-3-{2-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
815623-40-6 [RN]
AAUQHXZZSVAPDF-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341687 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 504.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 22.85
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 19.68
    ACD/KOC (pH 7.4): 280.83
    Polar Surface Area: 65 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 287.5±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  61.88
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3007.6 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 :   4.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.746E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -16.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1289  (months      )
   Biowin4 (Primary Survey Model) :   3.2682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0476
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3086
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 19.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  3.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0386 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.9
      Log Koc:  2.731 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+015  hours   (9.8E+013 days)
    Half-Life from Model Lake : 2.566E+016  hours   (1.069E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       3.25e-010       1.49         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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