ChemSpider 2D Image | Isoamyl 3-(2-furan)propionate | C12H18O3

Isoamyl 3-(2-furan)propionate

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID468952

More details:






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

231-932-8 [EINECS]
2-Furanpropanoic acid, 3-methylbutyl ester [ACD/Index Name]
3-(2-Furyl)propanoate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl 3-(2-furyl)propanoate [ACD/IUPAC Name]
3-Methylbutyl-3-(2-furyl)propanoat [German] [ACD/IUPAC Name]
7779-67-1 [RN]
Isoamyl 3-(2-furan)propionate
2-Furanpropanoic acid,3-methylbutyl ester
3-(2-furyl)propanoic acid isopentyl ester
3-(2-furyl)propionic acid isoamyl ester
More...

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

4B479FVZ19 [DBID]
e2 [DBID]
UNII:4B479FVZ19 [DBID]
UNII-4B479FVZ19 [DBID]
W207101_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 266.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 114.6±7.0 °C
Index of Refraction: 1.466
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.85
ACD/KOC (pH 5.5): 1431.10
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.85
ACD/KOC (pH 7.4): 1431.10
Polar Surface Area: 39 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 207.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  20.65
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -2.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7998  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4977
   Biowin6 (MITI Non-Linear Model):   0.5902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3528
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 6.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  6.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  5.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1133 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1359
      Log Koc:  3.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.825E-002  L/mol-sec
  Kb Half-Life at pH 8:     117.539  days   
  Kb Half-Life at pH 7:       3.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.07  hours
    Half-Life from Model Lake :      296.9  hours   (12.37 days)

 Removal In Wastewater Treatment:
    Total removal:              24.98  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.40  percent
    Total to Air:                2.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.28            2.37         1000       
   Water     21.7            360          1000       
   Soil      76.1            720          1000       
   Sediment  1.92            3.24e+003    0          
     Persistence Time: 451 hr




                    

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