ChemSpider 2D Image | Di-tert-butyl 2-methylenepentanedioate | C14H24O4

Di-tert-butyl 2-methylenepentanedioate

  • Molecular FormulaC14H24O4
  • Average mass256.338 Da
  • Monoisotopic mass256.167450 Da
  • ChemSpider ID9229435

More details:






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

125010-32-4 [RN]
2-Méthylènepentanedioate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
2-Methylene-pentanedioic acid di-te; rt-butyl ester
2-METHYLENE-PENTANEDIOIC ACID DI-TERT-BUTYL ESTER
Bis(2-methyl-2-propanyl) 2-methylenepentanedioate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-2-methylenpentandioat [German] [ACD/IUPAC Name]
Di-tert-butyl 2-methylenepentanedioate
Pentanedioic acid, 2-methylene-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
1,5-DI-TERT-BUTYL 2-METHYLIDENEPENTANEDIOATE
2-Methylene-pentanedioic acid di-te
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 286.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 126.8±18.8 °C
Index of Refraction: 1.447
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.68
ACD/KOC (pH 5.5): 2489.04
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.68
ACD/KOC (pH 7.4): 2489.04
Polar Surface Area: 53 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 261.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0199  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.87
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-006  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.529E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6060
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8859
   Biowin6 (MITI Non-Linear Model):   0.8639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0612
 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):  2.63 Pa (0.0197 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-006 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-005 
       Mackay model           :  9.14E-005 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4986 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.261 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 6.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.9
      Log Koc:  2.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     199.853  days   
  Kb Half-Life at pH 7:       5.472  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.404 (BCF = 253.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      580.3  hours   (24.18 days)
    Half-Life from Model Lake :       6465  hours   (269.4 days)

 Removal In Wastewater Treatment:
    Total removal:              31.50  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.11  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.316           8.25         1000       
   Water     16.8            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  4.25            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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