ChemSpider 2D Image | Undecanedioic acid | C11H20O4

Undecanedioic acid

  • Molecular FormulaC11H20O4
  • Average mass216.274 Da
  • Monoisotopic mass216.136154 Da
  • ChemSpider ID15037

More details:

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

1,11-Undecanedioic acid
1,9-Nonanedicarboxylic Acid
1852-04-6 [RN]
217-440-6 [EINECS]
Acide undécanedioïque [French] [ACD/IUPAC Name]
Hendecanedioic acid
MFCD00004444 [MDL number]
Nonamethylenedicarboxylic Acid
Undecandisäure [German] [ACD/IUPAC Name]
Undecanedioic acid [ACD/Index Name] [ACD/IUPAC Name]
More...

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

1780537 [DBID]
7059GFK8NV [DBID]
177962_ALDRICH [DBID]
AIDS002605 [DBID]
AIDS-002605 [DBID]
LMFA01170007 [DBID]
NSC 400241 [DBID]
NSC400241 [DBID]
UNII:7059GFK8NV [DBID]
UNII-7059GFK8NV [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: 400.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.4±6.0 kJ/mol
Flash Point: 209.9±17.7 °C
Index of Refraction: 1.475
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.65
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 199.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.02E-005 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):  457
       log Kow used: 2.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5100 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.22 mg/L
    Wat Sol (Exper. database match) =  5100.00
       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 :   3.93E-011  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.7727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4504  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3068  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8758
   Biowin6 (MITI Non-Linear Model):   0.9181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4435
 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):  0.00536 Pa (4.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00056 
       Octanol/air (Koa) model:  0.0731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.854 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6546 E-12 cm3/molecule-sec
      Half-Life =     0.845 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.4
      Log Koc:  2.661 

 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: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.892E+008  hours   (7.885E+006 days)
    Half-Life from Model Lake : 2.064E+009  hours   (8.602E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.000138        20.3         1000       
   Water     19.4            208          1000       
   Soil      80.5            416          1000       
   Sediment  0.148           1.87e+003    0          
     Persistence Time: 459 hr

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