ChemSpider 2D Image | 2,2-bis(but-3-enoyloxymethyl)butyl but-3-enoate | C18H26O6

2,2-bis(but-3-enoyloxymethyl)butyl but-3-enoate

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID75586

More details:






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

13830-89-2 [RN]
2,2-bis(but-3-enoyloxymethyl)butyl but-3-enoate
2,2-Bis[(3-butenoyloxy)methyl]butyl 3-butenoate [ACD/IUPAC Name]
2,2-Bis[(3-butenoyloxy)methyl]butyl-3-butenoat [German] [ACD/IUPAC Name]
3-Buténoate de 2,2-bis[(3-butenoyloxy)méthyl]butyle [French] [ACD/IUPAC Name]
3-Butenoic acid, 1,1′-[2-ethyl-2-[[(1-oxo-3-buten-1-yl)oxy]methyl]-1,3-propanediyl] ester
13981-38-9 [RN]
2,2-Bis[(but-3-enoyloxy)methyl]butyl but-3-enoate
3-BUTENOIC ACID 2-ETHYL-2-[[(1-OXO-3-BUTENYL)OXY]METHYL]-1,3-PROPANEDIYL ESTER
3-Butenoic acid, 2-ethyl-2-[[(1-oxo-3-butenyl)oxy]methyl]-1,3-propanediyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 404.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 173.0±27.4 °C
Index of Refraction: 1.471
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.82
ACD/KOC (pH 5.5): 2013.72
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.82
ACD/KOC (pH 7.4): 2013.72
Polar Surface Area: 79 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 321.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-005  (Modified Grain method)
    Subcooled liquid VP: 8.17E-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):  1.442
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -6.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8929  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2062
   Biowin6 (MITI Non-Linear Model):   0.9776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4581
 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):  0.0109 Pa (8.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00985 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.531 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5991 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.482 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.202E+004
      Log Koc:  4.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.952E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.102  days   
  Kb Half-Life at pH 7:       1.125  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.639 (BCF = 435.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.161E+005  hours   (4836 days)
    Half-Life from Model Lake : 1.266E+006  hours   (5.276E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0371          2.14         1000       
   Water     12.8            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  6.65            8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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