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ChemSpider 2D Image | hexadecandioic acid | C16H30O4

hexadecandioic acid

  • Molecular FormulaC16H30O4
  • Average mass286.407 Da
  • Monoisotopic mass286.214417 Da
  • ChemSpider ID10027

More details:






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

505-54-4 [RN]
Acide hexadécanedioïque [French] [ACD/IUPAC Name]
hexadecandioic acid
Hexadecandisäure [German] [ACD/IUPAC Name]
Hexadecanedioic acid [ACD/Index Name] [ACD/IUPAC Name]
1,14-Tetradecanedicarboxylate
1,16-Hexadecanedioate
a,w-Tetradecanedicarboxylate
a,w-Tetradecanedicarboxylic acid
n-Tetradecane-w,w'-dicarboxylate
More...

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

177504_ALDRICH [DBID]
52230_FLUKA [DBID]
AIDS002608 [DBID]
AIDS-002608 [DBID]
LMFA01170022 [DBID]
NSC 15164 [DBID]
NSC15164 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.5±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 244.6±17.7 °C
Index of Refraction: 1.475
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 44.92
ACD/KOC (pH 5.5): 187.05
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 281.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-006 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):  1.494
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35336 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 :   1.62E-010  atm-m3/mole
   Group Method:   2.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.5567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2954  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2056  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9142
   Biowin6 (MITI Non-Linear Model):   0.9269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5735
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 13.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  5.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7198 E-12 cm3/molecule-sec
      Half-Life =     0.542 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9783
      Log Koc:  3.990 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.871E+007  hours   (1.613E+006 days)
    Half-Life from Model Lake : 4.222E+008  hours   (1.759E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.0011          13           1000       
   Water     14.6            208          1000       
   Soil      71.4            416          1000       
   Sediment  14              1.87e+003    0          
     Persistence Time: 533 hr




                    

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