ChemSpider 2D Image | Tuberculostearic acid | C19H38O2

Tuberculostearic acid

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID58549

More details:

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

10-methyl-octadecanoic acid
10-Methyloctadecanoic acid [ACD/IUPAC Name]
10-Methyloctadecansäure [German] [ACD/IUPAC Name]
10-Methylstearic acid
542-47-2 [RN]
Acide 10-méthyloctadécanoïque [French] [ACD/IUPAC Name]
Octadecanoic acid, 10-methyl- [ACD/Index Name]
stearic acid, 10-methyl-
Tuberculostearic acid [Wiki]

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

AIDS132095 [DBID]
AIDS-132095 [DBID]
LMFA01020015 [DBID]
NSC625426 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 415.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±6.0 kJ/mol
Flash Point: 234.5±8.2 °C
Index of Refraction: 1.456
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 7.08
ACD/BCF (pH 5.5): 91837.86
ACD/KOC (pH 5.5): 73756.49
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 1473.26
ACD/KOC (pH 7.4): 1183.20
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 337.2±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) =  8.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-006  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  0.002247
       log Kow used: 8.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-005  atm-m3/mole
   Group Method:   1.25E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.36  (KowWin est)
  Log Kaw used:  -2.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7866
   Biowin2 (Non-Linear Model)     :   0.7784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2024  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6966
   Biowin6 (MITI Non-Linear Model):   0.8060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7700
 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):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 10.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1697 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.89E+004
      Log Koc:  4.277 

 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: 8.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.856  hours
    Half-Life from Model Lake :      252.4  hours   (10.52 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.346           10.6         1000       
   Water     3.74            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr


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