ChemSpider 2D Image | 3,3-Dimethylglutaric acid | C7H12O4

3,3-Dimethylglutaric acid

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID19739

More details:






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

3,3-Dimethylglutaric acid
3,3-Dimethylpentandisäure [German] [ACD/IUPAC Name]
3,3-dimethylpentanedioic acid [ACD/IUPAC Name]
Acide 3,3-diméthylpentanedioïque [French] [ACD/IUPAC Name]
b,b-Dimethylglutaric acid
Pentanedioic acid, 3,3-dimethyl- [ACD/Index Name]
3,3-Dimethylpentanedioate [ACD/IUPAC Name]
b,b-Dimethylglutarate
(2S)-2-Amino-2-phenylethanamide
[4839-46-7]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

40340_FLUKA [DBID]
AI3-62519 [DBID]
D4379_SIGMA [DBID]
NSC 14987 [DBID]
NSC 49114 [DBID]
NSC14987 [DBID]
NSC49114 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 300.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.5±6.0 kJ/mol
Flash Point: 149.7±16.9 °C
Index of Refraction: 1.475
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 133.4±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    MP  (exp database):  103.5 deg C
    Subcooled liquid VP: 0.00113 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):  5.133e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33124 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 :   1.27E-011  atm-m3/mole
   Group Method:   1.38E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.924E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6327
   Biowin2 (Non-Linear Model)     :   0.5738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3623  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7652
   Biowin6 (MITI Non-Linear Model):   0.8127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7682
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 9.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  0.00193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  0.134 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0978 E-12 cm3/molecule-sec
      Half-Life =     3.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.68
      Log Koc:  1.442 

 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: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.369E+008  hours   (2.237E+007 days)
    Half-Life from Model Lake : 5.858E+009  hours   (2.441E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.79e-005       82.9         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr




                    

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