ChemSpider 2D Image | MONO-TERT-BUTYL SUCCINATE | C8H14O4

MONO-TERT-BUTYL SUCCINATE

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID3351677

More details:






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

15026-17-2 [RN]
4-[(2-Methyl-2-propanyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(2-Methyl-2-propanyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
4-tert-Butoxy-4-oxobutanoic acid
Acide 4-[(2-méthyl-2-propanyl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono(1,1-dimethylethyl) ester [ACD/Index Name]
MFCD00273441 [MDL number]
MONO-TERT-BUTYL SUCCINATE
[15026-17-2]
100940-65-6 [RN]
More...

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

547352_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 272.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 104.3±16.1 °C
Index of Refraction: 1.447
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.28
ACD/LogD (pH 7.4): -1.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 158.7±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00471  (Modified Grain method)
    Subcooled liquid VP: 0.0113 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):  7932
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-009  atm-m3/mole
   Group Method:   4.66E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -6.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7276
   Biowin2 (Non-Linear Model)     :   0.9717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1069  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8865
   Biowin6 (MITI Non-Linear Model):   0.9164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6737
 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):  1.51 Pa (0.0113 mm Hg)
  Log Koa (Koawin est  ): 8.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-006 
       Octanol/air (Koa) model:  4.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-005 
       Mackay model           :  0.000159 
       Octanol/air (Koa) model:  0.00357 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2396 E-12 cm3/molecule-sec
      Half-Life =     4.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000116 (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 :  3.367E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.222  days   
  Kb Half-Life at pH 7:       6.522  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.658E+006  hours   (6.909E+004 days)
    Half-Life from Model Lake : 1.809E+007  hours   (7.538E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00977         115          1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 649 hr




                    

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