ChemSpider 2D Image | 3-Tert-Butyladipic Acid | C10H18O4

3-Tert-Butyladipic Acid

  • Molecular FormulaC10H18O4
  • Average mass202.247 Da
  • Monoisotopic mass202.120514 Da
  • ChemSpider ID89392

More details:

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

10347-88-3 [RN]
233-759-3 [EINECS]
3-(1,1-Dimethylethyl)hexanedioic acid
3-(2-Methyl-2-propanyl)hexandisäure [German] [ACD/IUPAC Name]
3-(2-Methyl-2-propanyl)hexanedioic acid [ACD/IUPAC Name]
3-(TERT-BUTYL)-ADIPIC ACID
3-(tert-butyl)hexanedioic acid
3-Tert-Butyladipic Acid
3-tert-butylhexanedioic acid
Acide 3-(2-méthyl-2-propanyl)hexanedioïque [French] [ACD/IUPAC Name]
More...

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

426342_ALDRICH [DBID]
AIDS017698 [DBID]
AIDS-017698 [DBID]
NSC158330 [DBID]
UNM000000713301 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 352.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.6±6.0 kJ/mol
Flash Point: 181.1±16.9 °C
Index of Refraction: 1.473
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.10
ACD/LogD (pH 7.4): -2.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 183.3±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000211 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):  2041
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1716.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.4255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2693  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6392
   Biowin6 (MITI Non-Linear Model):   0.6461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5488
 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):  0.0281 Pa (0.000211 mm Hg)
  Log Koa (Koawin est  ): 10.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00384 
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2882 E-12 cm3/molecule-sec
      Half-Life =     1.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00615 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.3
      Log Koc:  2.185 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.787E+008  hours   (7.445E+006 days)
    Half-Life from Model Lake : 1.949E+009  hours   (8.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.000145        31           1000       
   Water     22.6            208          1000       
   Soil      77.3            416          1000       
   Sediment  0.073           1.87e+003    0          
     Persistence Time: 441 hr

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