ChemSpider 2D Image | Dihexyverine | C20H35NO2

Dihexyverine

  • Molecular FormulaC20H35NO2
  • Average mass321.497 Da
  • Monoisotopic mass321.266785 Da
  • ChemSpider ID20478

More details:

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

[1,1'-Bicyclohexyl]-1-carboxylic Acid 2-(1-Piperidinyl)ethyl Ester
[1,1'-Bicyclohexyl]-1-carboxylic acid, 2-(1-piperidinyl)ethyl ester [ACD/Index Name]
1,1'-Bi(cyclohexyl)-1-carboxylate de 2-(1-pipéridinyl)éthyle [French] [ACD/IUPAC Name]
1-Cyclohexylcyclohexanecarboxylic acid 2-piperidinoethyl ester
1-Cyclohexylcyclohexanecarboxylic Acid b-Piperidinoethyl Ester
2-(1-Piperidinyl)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate [ACD/IUPAC Name]
2-(1-Piperidinyl)ethyl-1,1'-bi(cyclohexyl)-1-carboxylat [German] [ACD/IUPAC Name]
2-(Piperidin-1-yl)ethyl 1,1'-bi(cyclohexyl)-1-carboxylate
561-77-3 [RN]
Cyclohexanecarboxylic acid, 1-cyclohexyl-, 2-piperidinoethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

361 [DBID]
BRN 0247822 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2493 (estimated with error: 89) NIST Spectra mainlib_121114

    • Retention Index (Normal Alkane):

      2315 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 561773; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 129.2±14.9 °C
Index of Refraction: 1.510
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 19.14
ACD/KOC (pH 5.5): 51.92
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 911.11
ACD/KOC (pH 7.4): 2471.99
Polar Surface Area: 30 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 312.6±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  0.3052
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -4.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3795
   Biowin2 (Non-Linear Model)     :   0.1941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.1714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4894
   Biowin6 (MITI Non-Linear Model):   0.3839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1099
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8699 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.043E+004
      Log Koc:  4.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.517E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.448  years  
  Kb Half-Life at pH 7:      14.481  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.246 (BCF = 1.764e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2013  hours   (83.87 days)
    Half-Life from Model Lake : 2.211E+004  hours   (921.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.0226          2.11         1000       
   Water     2.06            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 4.27e+003 hr

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