ChemSpider 2D Image | MFCD00010184 | C13H22O5

MFCD00010184

  • Molecular FormulaC13H22O5
  • Average mass258.311 Da
  • Monoisotopic mass258.146729 Da
  • ChemSpider ID106957

More details:

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

1,5-Bis(1,1-dimethylethyl) 3-oxopentanedioate
248-775-6 [EINECS]
28009-80-5 [RN]
3-Oxopentanedioate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl) 3-oxopentanedioate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-3-oxopentandioat [German] [ACD/IUPAC Name]
DI-TERT-BUTYL 1,3-ACETONEDICARBOXYLATE
Di-tert-butyl 3-oxoglutarate
Di-tert-butyl 3-oxopentanedioate
MFCD00010184
More...

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

2272995 [DBID]
270814_ALDRICH [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: 304.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 127.4±21.0 °C
Index of Refraction: 1.445
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.44
ACD/KOC (pH 5.5): 782.94
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.99
ACD/KOC (pH 7.4): 778.40
Polar Surface Area: 70 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 247.3±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00614  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  969
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5166.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9854
   Biowin6 (MITI Non-Linear Model):   0.9288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3060
 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):  0.856 Pa (0.00642 mm Hg)
  Log Koa (Koawin est  ): 8.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-006 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000127 
       Mackay model           :  0.00028 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4380 E-12 cm3/molecule-sec
      Half-Life =     7.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.111E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.514  days   
  Kb Half-Life at pH 7:     195.143  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.509 (BCF = 3.231)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+005  hours   (2.546E+004 days)
    Half-Life from Model Lake : 6.666E+006  hours   (2.778E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0172          179          1000       
   Water     31.6            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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