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ChemSpider 2D Image | 1-Butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]piperazine | C29H49N3O

1-Butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]piperazine

  • Molecular FormulaC29H49N3O
  • Average mass455.719 Da
  • Monoisotopic mass455.387573 Da
  • ChemSpider ID9353648

More details:

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

1-Butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]piperazin [German] [ACD/IUPAC Name]
1-Butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]piperazine [ACD/IUPAC Name]
1-Butyl-4-[2-(4,4-diméthylcyclohexyl)-4-(4-éthoxy-1-pipéridinyl)phényl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-butyl-4-[2-(4,4-dimethylcyclohexyl)-4-(4-ethoxy-1-piperidinyl)phenyl]- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 570.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 144.5±27.3 °C
Index of Refraction: 1.560
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 96.24
ACD/KOC (pH 5.5): 151.01
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 6492.59
ACD/KOC (pH 7.4): 10187.12
Polar Surface Area: 19 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 434.3±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.83  (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):  0.001665
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17208 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -8.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4534
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4304  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3636  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3657
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -5.2804
 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  ): 16.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  1.48E+004 
   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 = 379.3423 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.301 Min
   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    :  1.633E+006
      Log Koc:  6.213 

 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 = 3.293 (BCF = 1963)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+007  hours   (9.939E+005 days)
    Half-Life from Model Lake : 2.602E+008  hours   (1.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00192         0.677        1000       
   Water     0.697           4.32e+003    1000       
   Soil      44.2            8.64e+003    1000       
   Sediment  55.1            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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