ChemSpider 2D Image | Fronepidil | C21H31NO2

Fronepidil

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID189900

More details:

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

1-(2-Isobutoxy-1-(((1-methyl-1-phenyl-2-propyn-1-yl)oxy)methyl)ethyl)pyrrolidine
1-{1-Isobutoxy-3-[(2-phenyl-3-butin-2-yl)oxy]-2-propanyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{1-Isobutoxy-3-[(2-phenyl-3-butyn-2-yl)oxy]-2-propanyl}pyrrolidine [ACD/IUPAC Name]
1-{1-Isobutoxy-3-[(2-phényl-3-butyn-2-yl)oxy]-2-propanyl}pyrrolidine [French] [ACD/IUPAC Name]
79700-63-3 [RN]
Fronepidil [INN]
Pyrrolidine, 1-[2-[(1-methyl-1-phenyl-2-propyn-1-yl)oxy]-1-[(2-methylpropoxy)methyl]ethyl]- [ACD/Index Name]
UNII:94JPL25DUK
1-(1-(Isobutoxymethyl)-2-((1-methyl-1-phenyl-2-propynyl)oxy)ethyl)pyrrolidene.
1-[1-(2-methylpropoxy)-3-(2-phenylbut-3-yn-2-yloxy)propan-2-yl]pyrrolidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 422.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 118.3±17.3 °C
Index of Refraction: 1.522
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.27
ACD/KOC (pH 5.5): 9.49
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 69.82
ACD/KOC (pH 7.4): 292.16
Polar Surface Area: 22 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 322.4±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  10.19
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.786E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3651
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0088  (months      )
   Biowin4 (Primary Survey Model) :   2.9163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1142
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3190
 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):  0.00268 Pa (2.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0389 
       Mackay model           :  0.0822 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2922 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7292
      Log Koc:  3.863 

 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 = 2.830 (BCF = 675.9)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+006  hours   (1.181E+005 days)
    Half-Life from Model Lake : 3.092E+007  hours   (1.288E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00164         1.61         1000       
   Water     7.65            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.09            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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