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ChemSpider 2D Image | Isostearic acid | C18H36O2

Isostearic acid

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID20545

More details:






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

Isostearic acid
16-Methylheptadecanoic acid [ACD/IUPAC Name]
16-Methylheptadecansäure [German] [ACD/IUPAC Name]
250-178-0 [EINECS]
30399-84-9 [RN]
Acide 16-méthylheptadécanoïque [French] [ACD/IUPAC Name]
Heptadecanoic acid, 16-methyl- [ACD/Index Name]
MFCD00044082 [MDL number]
X33R8U0062
(+)-isostearic acid
More...

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

LMFA01020014 [DBID]
M6281_SIGMA [DBID]
NCGC00164392-01 [DBID]
PubChem Substance ID 24897089 [DBID]
UNII:LZM5XA0ILL [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 400.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.5±6.0 kJ/mol
Flash Point: 225.6±8.2 °C
Index of Refraction: 1.455
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 23258.54
ACD/KOC (pH 5.5): 27600.20
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 373.13
ACD/KOC (pH 7.4): 442.78
Polar Surface Area: 37 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 320.7±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.007116
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-005  atm-m3/mole
   Group Method:   8.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.757E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -2.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6848
   Biowin2 (Non-Linear Model)     :   0.4042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9351  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8229  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6889
   Biowin6 (MITI Non-Linear Model):   0.8021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0617
 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):  0.00444 Pa (3.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.00873 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4720 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0376 (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 = 1.000 (BCF = 10)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.84  hours
    Half-Life from Model Lake :      281.5  hours   (11.73 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.374           11.4         1000       
   Water     3.79            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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