ChemSpider 2D Image | 2-(2-Furyl)piperidine | C9H13NO

2-(2-Furyl)piperidine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID3902331

More details:

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

2-(2-Furanyl)piperidine
2-(2-Furyl)piperidin [German] [ACD/IUPAC Name]
2-(2-Furyl)piperidine [ACD/IUPAC Name]
2-(2-Furyl)pipéridine [French] [ACD/IUPAC Name]
2-(furan-2-yl)piperidine
97073-24-0 [RN]
Piperidine, 2-(2-furanyl)- [ACD/Index Name]
1212876-85-1 [RN]
1213190-04-5 [RN]
2-(2-Piperidinyl)furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 92.4±24.0 °C
Index of Refraction: 1.489
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.07
Polar Surface Area: 25 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 149.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0369  (Modified Grain method)
    Subcooled liquid VP: 0.0558 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):  1.025e+004
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.163E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8294
   Biowin2 (Non-Linear Model)     :   0.8778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8895  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3894
   Biowin6 (MITI Non-Linear Model):   0.3647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  7.44 Pa (0.0558 mm Hg)
  Log Koa (Koawin est  ): 6.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  6.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-005 
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  5.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.1997 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1913
      Log Koc:  3.282 

 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 = 0.988 (BCF = 9.729)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        523  hours   (21.79 days)
    Half-Life from Model Lake :       5808  hours   (242 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.149           1.31         1000       
   Water     30              360          1000       
   Soil      69.7            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 425 hr

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