ChemSpider 2D Image | Azelaic acid | C9H16O4

Azelaic acid

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID2179

More details:



Featured data source



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

123-99-9 [RN]
204-669-1 [EINECS]
5883
Acide azélaïque [French] [ACD/IUPAC Name]
acide nonanedioïque [French]
Acido azelaico [Spanish]
anchoic acid
Azalaic Acid
Azelaate [ACD/IUPAC Name]
Azelaic acid [ACD/IUPAC Name] [USAN] [Wiki]
More...

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

F2VW3D43YT [DBID]
UNII-F2VW3D43YT [DBID]
246379_ALDRICH [DBID]
458317_ALDRICH [DBID]
A96150_ALDRICH [DBID]
AGN-191861 [DBID]
AI3-06299 [DBID]
AIDS002603 [DBID]
AIDS-002603 [DBID]
BRN 1101094 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.8±6.0 kJ/mol
Flash Point: 192.1±19.7 °C
Index of Refraction: 1.475
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.19
ACD/LogD (pH 7.4): -2.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 166.3±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) =  1.70
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-005  (Modified Grain method)
    MP  (exp database):  106.5 deg C
    BP  (exp database):  286.5 @ 100 mm Hg deg C
    VP  (exp database):  1.07E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 6.85E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5684
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2400 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1333.6 mg/L
    Wat Sol (Exper. database match) =  2400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-011  atm-m3/mole
   Group Method:   2.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.978E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -9.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8033
   Biowin2 (Non-Linear Model)     :   0.8351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5124  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3473  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8604
   Biowin6 (MITI Non-Linear Model):   0.9143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3916
 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):  9.13E-006 Pa (6.85E-008 mm Hg)
  Log Koa (Koawin est  ): 10.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8285 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.8
      Log Koc:  2.130 

 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: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.523E+008  hours   (1.468E+007 days)
    Half-Life from Model Lake : 3.843E+009  hours   (1.601E+008 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       7.4e-005        26.1         1000       
   Water     26.4            208          1000       
   Soil      73.5            416          1000       
   Sediment  0.0607          1.87e+003    0          
     Persistence Time: 422 hr




                    

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