ChemSpider 2D Image | fenpropidin | C19H31N

fenpropidin

  • Molecular FormulaC19H31N
  • Average mass273.456 Da
  • Monoisotopic mass273.245636 Da
  • ChemSpider ID82797

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(RS)-1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
1-[3-(4-tert-Butylphenyl)-2-methylpropyl]piperidin
1-[3-(4-tert-Butylphenyl)-2-methylpropyl]piperidine
1-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]piperidine
1-{2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyl}piperidin [German] [ACD/IUPAC Name]
1-{2-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyl}piperidine [ACD/IUPAC Name]
1-{2-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]propyl}pipéridine [French] [ACD/IUPAC Name]
67306-00-7 [RN]
845XW54F31
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46017_RIEDEL [DBID]
BRN 1245248 [DBID]
CGA 114900 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of piperidines that is <element>N</element>-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a <ital>p</ital>-<ital>tert</ital>-butylphenyl group . ChEBI CHEBI:83291
      A member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group. ChEBI CHEBI:83291
      A member of the class of piperidines that is N-isobutylpiperidine in which a hydrogen of one of the methyl groups is replaced by a p-tert-butylphenyl group; . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83291
  • Gas Chromatography
    • Retention Index (Kovats):

      2067 (estimated with error: 83) NIST Spectra mainlib_320497, replib_320553, replib_366459
    • Retention Index (Normal Alkane):

      1912.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 67306007; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
    • Retention Index (Linear):

      1928 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 67306007; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1936 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 67306007; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.3±18.9 °C
Index of Refraction: 1.507
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 11.12
ACD/KOC (pH 5.5): 26.17
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 68.89
ACD/KOC (pH 7.4): 162.16
Polar Surface Area: 3 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 295.9±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):  340.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000219  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  > 250 @ 760 mm Hg deg C
    VP  (exp database):  1.28E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5892
       log Kow used: 6.42 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  530 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2821 mg/L
    Wat Sol (Exper. database match) =  530.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-005  atm-m3/mole
   Group Method:   3.97E-006  atm-m3/mole
   Exper Database: 8.69E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -5.449  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2828
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0531  (months      )
   Biowin4 (Primary Survey Model) :   2.9432  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0424
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1347
 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):  0.0171 Pa (0.000128 mm Hg)
  Log Koa (Koawin est  ): 11.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000176 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00631 
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8567 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.883E+005
      Log Koc:  5.275 

 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 = 4.241 (BCF = 1.741e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.114E+004  hours   (464.3 days)
    Half-Life from Model Lake : 1.217E+005  hours   (5071 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       0.0221          2.27         1000       
   Water     2.03            1.44e+003    1000       
   Soil      34.1            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 4.38e+003 hr




                    

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