ChemSpider 2D Image | guaiapate | C18H29NO4

guaiapate

  • Molecular FormulaC18H29NO4
  • Average mass323.427 Da
  • Monoisotopic mass323.209656 Da
  • ChemSpider ID63255

More details:

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

1-(2-{2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy}ethyl)piperidin [German] [ACD/IUPAC Name]
1-(2-{2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy}ethyl)piperidine [ACD/IUPAC Name]
1-(2-{2-[2-(2-Méthoxyphénoxy)éthoxy]éthoxy}éthyl)pipéridine [French] [ACD/IUPAC Name]
1-[2-[2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy]ethyl]piperidine
212-713-6 [EINECS]
852-42-6 [RN]
BDL7R8N38D
guaiapate [INN]
guaïapate [French] [INN]
guaiapatum [Latin] [INN]
More...

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

2134 [DBID]
BRN 1323331 [DBID]
Mg 5454 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2369 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 852426; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 119.3±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.19
Polar Surface Area: 40 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 306.2±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  191.5 @ 0.5 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1335
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1115.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-012  atm-m3/mole
   Group Method:   1.86E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0426
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0960  (months      )
   Biowin4 (Primary Survey Model) :   3.2279  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4869
   Biowin6 (MITI Non-Linear Model):   0.2768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3027
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.4787 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.8
      Log Koc:  2.497 

 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 = 0.953 (BCF = 8.983)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.661E+008  hours   (2.359E+007 days)
    Half-Life from Model Lake : 6.176E+009  hours   (2.573E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.25e-005       1.45         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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