ChemSpider 2D Image | 5-(Butoxymethyl)-3-[4-(1-piperidinyl)-2-butyn-1-yl]dihydro-2(3H)-furanone | C18H29NO3

5-(Butoxymethyl)-3-[4-(1-piperidinyl)-2-butyn-1-yl]dihydro-2(3H)-furanone

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID2140312

More details:

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

5-(Butoxymethyl)-3-[4-(1-piperidinyl)-2-butin-1-yl]dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-(Butoxymethyl)-3-[4-(1-piperidinyl)-2-butyn-1-yl]dihydro-2(3H)-furanone [ACD/IUPAC Name]
5-(Butoxyméthyl)-3-[4-(1-pipéridinyl)-2-butyn-1-yl]dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-(BUTOXYMETHYL)-3-[4-(PIPERIDIN-1-YL)BUT-2-YN-1-YL]OXOLAN-2-ONE

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

BAS 00333754 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 449.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.6±21.8 °C
Index of Refraction: 1.493
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 11.02
ACD/KOC (pH 7.4): 129.03
Polar Surface Area: 39 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 297.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.23E-006 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):  734
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  251.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.525E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3312
   Biowin2 (Non-Linear Model)     :   0.2524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4980
   Biowin6 (MITI Non-Linear Model):   0.2509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2067
 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):  0.000297 Pa (2.23E-006 mm Hg)
  Log Koa (Koawin est  ): 10.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.00589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.267 
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2869 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 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): 0.357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2606
      Log Koc:  3.416 

 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 = 1.273 (BCF = 18.74)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+006  hours   (1.156E+005 days)
    Half-Life from Model Lake : 3.027E+007  hours   (1.261E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00418         1.69         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.145           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement