ChemSpider 2D Image | 2,2-Dimethylsuccinic acid | C6H10O4

2,2-Dimethylsuccinic acid

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID11209

More details:

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

2,2-Dimethylsuccinic acid [ACD/IUPAC Name]
2,2,-Dimethylsuccinate
2,2-Dimethyl Succinate
2,2-Dimethyl Succinic acid
2,2-Dimethylbernsteinsäure [German] [ACD/IUPAC Name]
2,2-Dimethylbutanedioate
2,2-dimethylbutanedioic acid
209-899-6 [EINECS]
597-43-3 [RN]
Acide 2,2-diméthylsuccinique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39660_FLUKA [DBID]
AI3-23398 [DBID]
AIDS017695 [DBID]
AIDS-017695 [DBID]
BR-47302 [DBID]
CCRIS 4693 [DBID]
D186007_ALDRICH [DBID]
NCIOpen2_003737 [DBID]
NSC408419 [DBID]
OR-0483 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 241.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 114.4±16.3 °C
Index of Refraction: 1.476
Molar Refractivity: 32.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -1.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 116.9±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000496  (Modified Grain method)
    Subcooled liquid VP: 0.00244 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):  1.556e+005
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0408e+005 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 :   9.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -9.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6394
   Biowin2 (Non-Linear Model)     :   0.6216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3933  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2546  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7575
   Biowin6 (MITI Non-Linear Model):   0.8089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7422
 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):  0.325 Pa (0.00244 mm Hg)
  Log Koa (Koawin est  ): 9.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-006 
       Octanol/air (Koa) model:  0.00083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000333 
       Mackay model           :  0.000737 
       Octanol/air (Koa) model:  0.0623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2362 E-12 cm3/molecule-sec
      Half-Life =     4.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000535 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.51
      Log Koc:  1.191 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.427E+007  hours   (3.095E+006 days)
    Half-Life from Model Lake : 8.102E+008  hours   (3.376E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000334        115          1000       
   Water     33.9            208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

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