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ChemSpider 2D Image | 1-(1-Butylcyclohexyl)piperidine | C15H29N

1-(1-Butylcyclohexyl)piperidine

  • Molecular FormulaC15H29N
  • Average mass223.398 Da
  • Monoisotopic mass223.229996 Da
  • ChemSpider ID176136

More details:

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

1-(1-Butylcyclohexyl)piperidin [German] [ACD/IUPAC Name]
1-(1-Butylcyclohexyl)piperidine [ACD/IUPAC Name]
1-(1-Butylcyclohexyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(1-butylcyclohexyl)- [ACD/Index Name]
(Butyl-1 cyclohexyle)-N piperidine [French]
14228-26-3 [RN]
PIPERIDINE,1-(1-BUTYLCYCLOHEXYL)-

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

BRN 1237505 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 273.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 142.2±4.8 °C
Index of Refraction: 1.486
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 8.51
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 7.44
ACD/KOC (pH 7.4): 26.93
Polar Surface Area: 3 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 246.6±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    Subcooled liquid VP: 0.00332 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):  13.56
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -2.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3604
   Biowin2 (Non-Linear Model)     :   0.0940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3762
   Biowin6 (MITI Non-Linear Model):   0.3337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0925
 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):  0.443 Pa (0.00332 mm Hg)
  Log Koa (Koawin est  ): 7.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-006 
       Octanol/air (Koa) model:  3.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8146 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5486
      Log Koc:  3.739 

 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 = 3.262 (BCF = 1830)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.634  hours
    Half-Life from Model Lake :      186.8  hours   (7.783 days)

 Removal In Wastewater Treatment:
    Total removal:              82.38  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    80.40  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           2.5          1000       
   Water     8.09            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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