ChemSpider 2D Image | 2-(5-Methyl-2-furyl)pyrrolidine | C9H13NO

2-(5-Methyl-2-furyl)pyrrolidine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID3902725

More details:

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

118248-27-4 [RN]
2-(5-Methyl-2-furanyl)pyrrolidine
2-(5-Methyl-2-furyl)pyrrolidin [German] [ACD/IUPAC Name]
2-(5-Methyl-2-furyl)pyrrolidine [ACD/IUPAC Name]
2-(5-Méthyl-2-furyl)pyrrolidine [French] [ACD/IUPAC Name]
2-(5-methylfuran-2-yl)pyrrolidine
Pyrrolidine, 2-(5-methyl-2-furanyl)- [ACD/Index Name]
1039033-93-6 [RN]
1039033-95-8 [RN]
160733-35-7 [RN]
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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: 224.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 89.3±24.0 °C
Index of Refraction: 1.498
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 25 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 148.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0363  (Modified Grain method)
    Subcooled liquid VP: 0.0607 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):  9174
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.873E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.3533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1238
 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):  8.09 Pa (0.0607 mm Hg)
  Log Koa (Koawin est  ): 6.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-007 
       Octanol/air (Koa) model:  9.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-005 
       Mackay model           :  2.97E-005 
       Octanol/air (Koa) model:  7.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.2167 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1680
      Log Koc:  3.225 

 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 = 1.031 (BCF = 10.75)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      627.3  hours   (26.14 days)
    Half-Life from Model Lake :       6946  hours   (289.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.45  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           1.2          1000       
   Water     29.4            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 429 hr

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