ChemSpider 2D Image | 4-(2-Hydroxyphenyl)-N-[4-(2-methyl-2-butanyl)cyclohexyl]-1-piperazinecarboxamide | C22H35N3O2

4-(2-Hydroxyphenyl)-N-[4-(2-methyl-2-butanyl)cyclohexyl]-1-piperazinecarboxamide

  • Molecular FormulaC22H35N3O2
  • Average mass373.532 Da
  • Monoisotopic mass373.272919 Da
  • ChemSpider ID7612826

More details:

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

1-Piperazinecarboxamide, N-[4-(1,1-dimethylpropyl)cyclohexyl]-4-(2-hydroxyphenyl)- [ACD/Index Name]
4-(2-Hydroxyphenyl)-N-[4-(2-methyl-2-butanyl)cyclohexyl]-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(2-Hydroxyphenyl)-N-[4-(2-methyl-2-butanyl)cyclohexyl]-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(2-Hydroxyphényl)-N-[4-(2-méthyl-2-butanyl)cyclohexyl]-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]

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

ZINC08190429 [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: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 978.58
ACD/KOC (pH 5.5): 4808.68
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 979.59
ACD/KOC (pH 7.4): 4813.67
Polar Surface Area: 56 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 330.0±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  0.1168
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.470E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2963
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9631  (months      )
   Biowin4 (Primary Survey Model) :   2.9071  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0859
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9679
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 18.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  6.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.7677 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.925E+004
      Log Koc:  4.466 

 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 = 3.431 (BCF = 2697)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.52E+011  hours   (2.3E+010 days)
    Half-Life from Model Lake : 6.022E+012  hours   (2.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       5.81e-006       1.64         1000       
   Water     4.64            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  30.2            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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