ChemSpider 2D Image | Carboxystearic acid | C19H36O4

Carboxystearic acid

  • Molecular FormulaC19H36O4
  • Average mass328.487 Da
  • Monoisotopic mass328.261353 Da
  • ChemSpider ID70457

More details:

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

224-466-1 [EINECS]
2-HEXADECYLPROPANEDIOIC ACID
4371-64-6 [RN]
Acide hexadécylmalonique [French] [ACD/IUPAC Name]
Carboxystearic acid
Hexadecylmalonic acid [ACD/IUPAC Name]
Hexadecylmalonsäure [German] [ACD/IUPAC Name]
Propanedioic acid, 2-hexadecyl- [ACD/Index Name]
Propanedioic acid, hexadecyl-
1,1-Heptadecanedicarboxylic acid
More...

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

AIDS125481 [DBID]
AIDS-125481 [DBID]
NCIOpen2_008778 [DBID]
NSC 74095 [DBID]
NSC74095 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 476.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 256.3±20.5 °C
Index of Refraction: 1.473
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 1038.92
ACD/KOC (pH 5.5): 1086.48
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 5.43
ACD/KOC (pH 7.4): 5.68
Polar Surface Area: 75 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 331.8±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-009  (Modified Grain method)
    Subcooled liquid VP: 3.2E-007 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):  0.05395
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016632 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 :   3.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -7.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8450
   Biowin2 (Non-Linear Model)     :   0.8137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5008  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4140  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7882
   Biowin6 (MITI Non-Linear Model):   0.8421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0363
 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):  4.27E-005 Pa (3.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4810 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.885E+004
      Log Koc:  4.770 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.8E+006  hours   (1.167E+005 days)
    Half-Life from Model Lake : 3.054E+007  hours   (1.273E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.027           10.9         1000       
   Water     6.1             208          1000       
   Soil      45.9            416          1000       
   Sediment  48              1.87e+003    0          
     Persistence Time: 809 hr

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