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ChemSpider 2D Image | 12-Hydroxystearic acid | C18H36O3

12-Hydroxystearic acid

  • Molecular FormulaC18H36O3
  • Average mass300.477 Da
  • Monoisotopic mass300.266449 Da
  • ChemSpider ID7501

More details:






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

106-14-9 [RN]
12-Hydroxyoctadecanoic acid [ACD/IUPAC Name]
12-Hydroxyoctadecansäure [German] [ACD/IUPAC Name]
12-Hydroxystearic acid
253-004-1 [EINECS]
Acide 12-hydroxyoctadécanoïque [French] [ACD/IUPAC Name]
DL-12-hydroxy stearic acid
DL-12-hydroxystearic acid
Octadecanoic acid, 12-hydroxy- [ACD/Index Name]
[106-14-9]
More...

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

933ANU3H2S [DBID]
UNII:933ANU3H2S [DBID]
219967_ALDRICH [DBID]
56440_FLUKA [DBID]
AI3-19730 [DBID]
BRN 1726730 [DBID]
HSDB 5368 [DBID]
LMFA01050064 [DBID]
NSC 2385 [DBID]
NSC2385 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 436.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±6.0 kJ/mol
Flash Point: 231.8±17.7 °C
Index of Refraction: 1.468
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 2196.25
ACD/KOC (pH 5.5): 5096.49
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 35.23
ACD/KOC (pH 7.4): 81.76
Polar Surface Area: 58 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 318.2±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  0.3315
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40177 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 :   1.86E-009  atm-m3/mole
   Group Method:   1.41E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.031E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -7.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3581  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8515
   Biowin6 (MITI Non-Linear Model):   0.9131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9823
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4799 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.8
      Log Koc:  2.757 

 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: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.198E+005  hours   (2.999E+004 days)
    Half-Life from Model Lake : 7.852E+006  hours   (3.272E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.199           8.16         1000       
   Water     6.98            208          1000       
   Soil      43.2            416          1000       
   Sediment  49.7            1.87e+003    0          
     Persistence Time: 712 hr




                    

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