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ChemSpider 2D Image | Hydroxycapric acid | C10H20O3

Hydroxycapric acid

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID20195

More details:






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

2-Hydroxydecanoic acid [ACD/IUPAC Name]
2-Hydroxydecansäure [German] [ACD/IUPAC Name]
5393-81-7 [RN]
Acide 2-hydroxydécanoïque [French] [ACD/IUPAC Name]
Decanoic acid, 2-hydroxy- [ACD/Index Name]
DL-2-hydroxydecanoic acid
Hydroxycapric acid
hydroxydecanoic acid
(±)-2-Hydroxydecanoic acid
[5393-81-7]
More...

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

B41993WR8W [DBID]
UNII:B41993WR8W [DBID]
H6271_SIGMA [DBID]
LMFA01050029 [DBID]
NSC 4801 [DBID]
NSC4801 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 318.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 160.9±16.9 °C
Index of Refraction: 1.465
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.55
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 186.1±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-006  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  1674
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4978.4 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 :   8.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -4.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6060  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3602  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7900
   Biowin6 (MITI Non-Linear Model):   0.8962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7744
 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):  0.00492 Pa (3.69E-005 mm Hg)
  Log Koa (Koawin est  ): 7.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  4.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  0.00036 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7182 E-12 cm3/molecule-sec
      Half-Life =     0.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.034 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      976.3  hours   (40.68 days)
    Half-Life from Model Lake : 1.077E+004  hours   (448.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.30  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            15.4         1000       
   Water     27.3            208          1000       
   Soil      70.5            416          1000       
   Sediment  0.247           1.87e+003    0          
     Persistence Time: 292 hr




                    

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