ChemSpider 2D Image | Feclemine | C24H42N2

Feclemine

  • Molecular FormulaC24H42N2
  • Average mass358.604 Da
  • Monoisotopic mass358.334808 Da
  • ChemSpider ID2295996

More details:






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

1,3-Bis(diethylamino)-2-(a-phenyl-a-cyclohexylmethyl)propane
1,3-Propanediamine, 2-(cyclohexylphenylmethyl)-N1,N1,N3,N3-tetraethyl- [ACD/Index Name]
2-(Cyclohexylphenylmethyl)-N,N,N',N'-tetraethyl-1,3-propanediamine
2-(Cyclohexylphenylmethyl)-N1,N1,N3,N3-tetraethyl-1,3-propanediamine
2-(α-Cyclohexylbenzyl)-N,N,N',N'-tetraethyl-1,3-propanediamine
2-[Cyclohexyl(phenyl)methyl]-N,N,N',N'-tetraethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
2-[Cyclohexyl(phenyl)methyl]-N,N,N',N'-tetraethyl-1,3-propanediamine [ACD/IUPAC Name]
2-[Cyclohexyl(phényl)méthyl]-N,N,N',N'-tétraéthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
2-[Cyclohexyl(phenyl)methyl]-N,N,N',N'-tetraethylpropane-1,3-diamine
3590-16-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UCB 1545 [DBID]
G01WPV5IG0 [DBID]
M0FFX7Q0IS [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 3590167; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2275 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 3590167; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2213 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3590167; 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: 450.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 197.9±14.6 °C
Index of Refraction: 1.515
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 3.77
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 38.85
Polar Surface Area: 6 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 382.0±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.99E-006 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):  0.05842
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-008  atm-m3/mole
   Group Method:   6.29E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -5.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3491
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8442  (months      )
   Biowin4 (Primary Survey Model) :   2.6907  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1345
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5428
 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):  0.000665 Pa (4.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  2.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6284 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.421E+006
      Log Koc:  6.646 

 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 = 4.805 (BCF = 6.378e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.763E+005  hours   (7345 days)
    Half-Life from Model Lake : 1.923E+006  hours   (8.013E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00713         1.22         1000       
   Water     1.46            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 5.12e+003 hr




                    

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