ChemSpider 2D Image | 4-Ethoxy-4-(2-furyl)-3-methyl-1-(2-phenylethyl)piperidine | C20H27NO2

4-Ethoxy-4-(2-furyl)-3-methyl-1-(2-phenylethyl)piperidine

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID2290335

More details:

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

4-Ethoxy-4-(2-furyl)-3-methyl-1-(2-phenylethyl)piperidin [German] [ACD/IUPAC Name]
4-Ethoxy-4-(2-furyl)-3-methyl-1-(2-phenylethyl)piperidine [ACD/IUPAC Name]
4-Éthoxy-4-(2-furyl)-3-méthyl-1-(2-phényléthyl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-ethoxy-4-(2-furanyl)-3-methyl-1-(2-phenylethyl)- [ACD/Index Name]
94876-55-8 [RN]
Piperidine, 4-ethoxy-4-(2-furyl)-3-methyl-1-phenethyl-
PIPERIDINE,4-ETHOXY-4-(2-FURYL)-3-METHYL-1-PHENETHYL-

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

BRN 0620658 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 405.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.7±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 3.42
ACD/KOC (pH 5.5): 16.76
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 173.82
ACD/KOC (pH 7.4): 851.86
Polar Surface Area: 26 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 290.8±5.0 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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-007  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  15.41
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -6.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0445
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9781  (months      )
   Biowin4 (Primary Survey Model) :   2.8807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0548
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9251
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.0277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9860 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.219E+004
      Log Koc:  4.965 

 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 = 2.754 (BCF = 567.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.545E+005  hours   (6437 days)
    Half-Life from Model Lake : 1.685E+006  hours   (7.022E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0156          1.21         1000       
   Water     9.79            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  9.45            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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