ChemSpider 2D Image | [(4Z)-2-(Hydroxymethyl)-4-(3-isopropyl-4-methylpentylidene)-5-oxotetrahydro-2-furanyl]methyl hexanoate | C21H36O5

[(4Z)-2-(Hydroxymethyl)-4-(3-isopropyl-4-methylpentylidene)-5-oxotetrahydro-2-furanyl]methyl hexanoate

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID4580970
  • Double-bond stereo - Double-bond stereo


More details:






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

[(4Z)-2-(Hydroxymethyl)-4-(3-isopropyl-4-methylpentyliden)-5-oxotetrahydro-2-furanyl]methyl-hexanoat [German] [ACD/IUPAC Name]
[(4Z)-2-(Hydroxymethyl)-4-(3-isopropyl-4-methylpentylidene)-5-oxotetrahydro-2-furanyl]methyl hexanoate [ACD/IUPAC Name]
{(4Z)-2-(hydroxymethyl)-4-[4-methyl-3-(propan-2-yl)pentylidene]-5-oxotetrahydrofuran-2-yl}methyl hexanoate
Hexanoate de [(4Z)-2-(hydroxyméthyl)-4-(3-isopropyl-4-méthylpentylidène)-5-oxotétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, [(4Z)-tetrahydro-2-(hydroxymethyl)-4-[4-methyl-3-(1-methylethyl)pentylidene]-5-oxo-2-furanyl]methyl ester [ACD/Index Name]
[(4Z)-2-(hydroxymethyl)-4-[4-methyl-3-(propan-2-yl)pentylidene]-5-oxooxolan-2-yl]methyl hexanoate
CHEMBL368346
Hexanoic acid 2-hydroxymethyl-4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-ylmethyl ester

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

NSC703744 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±6.0 kJ/mol
Flash Point: 141.2±13.9 °C
Index of Refraction: 1.504
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6252.05
ACD/KOC (pH 5.5): 18146.14
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6252.04
ACD/KOC (pH 7.4): 18146.14
Polar Surface Area: 73 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 350.7±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-009 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):  1.667
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-010  atm-m3/mole
   Group Method:   3.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -7.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0037
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9114  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7539
   Biowin6 (MITI Non-Linear Model):   0.7776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2464
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 12.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  0.773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8480 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.476 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989.9
      Log Koc:  2.996 

 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 = 2.877 (BCF = 754.1)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.491E+007  hours   (1.454E+006 days)
    Half-Life from Model Lake : 3.808E+008  hours   (1.587E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.0961          2.12         1000       
   Water     17.8            360          1000       
   Soil      72.7            720          1000       
   Sediment  9.46            3.24e+003    0          
     Persistence Time: 639 hr




                    

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