ChemSpider 2D Image | perhexiline | C19H35N

perhexiline

  • Molecular FormulaC19H35N
  • Average mass277.488 Da
  • Monoisotopic mass277.276947 Da
  • ChemSpider ID4584

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

1,1-Dicyclohexyl-2-(2-piperidyl)ethane
1850
2-(2,2-Dicyclohexylethyl)piperidin [German] [ACD/IUPAC Name]
2-(2,2-Dicyclohexylethyl)piperidine [ACD/IUPAC Name]
2-(2,2-Dicyclohexyléthyl)pipéridine [French] [ACD/IUPAC Name]
229-569-5 [EINECS]
254-558-7 [EINECS]
254-559-2 [EINECS]
39648-47-0 [RN]
KU65374X44
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:35553 [DBID]
DivK1c_000542 [DBID]
KBio1_000542 [DBID]
KBio2_000353 [DBID]
KBio2_002921 [DBID]
KBio2_005489 [DBID]
KBio3_002618 [DBID]
KBioGR_000685 [DBID]
KBioSS_000353 [DBID]
NINDS_000542 [DBID]
More...
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2281 (estimated with error: 83) NIST Spectra mainlib_120895, replib_248488
      2138 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 6621472; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2153 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 6621472; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 340.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 164.5±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 27.73
ACD/KOC (pH 5.5): 49.54
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 53.66
ACD/KOC (pH 7.4): 95.85
Polar Surface Area: 12 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 299.6±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) =  7.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-006  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.06078
       log Kow used: 7.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.743E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (KowWin est)
  Log Kaw used:  -2.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.5444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6883
 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):  0.00931 Pa (6.98E-005 mm Hg)
  Log Koa (Koawin est  ): 9.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  0.00118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.0865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5927 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.533E+005
      Log Koc:  5.656 

 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 = 4.063 (BCF = 1.157e+004)
       log Kow used: 7.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000176 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.241  hours
    Half-Life from Model Lake :      218.7  hours   (9.112 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0301          1.95         1000       
   Water     1.97            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.05e+003 hr




                    

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