ChemSpider 2D Image | Tridecanedioic acid | C13H24O4

Tridecanedioic acid

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID10026

More details:






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

208-011-4 [EINECS]
505-52-2 [RN]
Acide tridécanedioïque [French] [ACD/IUPAC Name]
Tridecandisäure [German] [ACD/IUPAC Name]
Tridecanedioic acid [ACD/Index Name] [ACD/IUPAC Name]
Undecane-1,11-dicarboxylic acid
1,11-Undecanedicarboxylate
1,13-Tridecanedioate
Brassilate
Brassylate
More...

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

PL3IQ40C34 [DBID]
AI3-18168 [DBID]
AIDS124054 [DBID]
AIDS-124054 [DBID]
LMFA01170014 [DBID]
NSC 9498 [DBID]
NSC9498 [DBID]
U601_ALDRICH [DBID]
UNII:PL3IQ40C34 [DBID]
UNII-PL3IQ40C34 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 422.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±6.0 kJ/mol
Flash Point: 223.5±17.7 °C
Index of Refraction: 1.475
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.31
ACD/KOC (pH 5.5): 28.92
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 232.4±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    MP  (exp database):  111 deg C
    Subcooled liquid VP: 1.11E-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):  46.75
       log Kow used: 3.67 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1500 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.31 mg/L
    Wat Sol (Exper. database match) =  1500.00
       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 :   6.93E-011  atm-m3/mole
   Group Method:   9.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -8.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7766
   Biowin2 (Non-Linear Model)     :   0.6954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3884  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2664  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8911
   Biowin6 (MITI Non-Linear Model):   0.9217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4955
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4807 E-12 cm3/molecule-sec
      Half-Life =     0.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1559
      Log Koc:  3.193 

 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: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.007E+008  hours   (4.195E+006 days)
    Half-Life from Model Lake : 1.098E+009  hours   (4.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000274        16.6         1000       
   Water     18.1            208          1000       
   Soil      81.1            416          1000       
   Sediment  0.758           1.87e+003    0          
     Persistence Time: 467 hr




                    

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