ChemSpider 2D Image | 2-Heptyl-2-hydroxydecanoic acid | C17H34O3

2-Heptyl-2-hydroxydecanoic acid

  • Molecular FormulaC17H34O3
  • Average mass286.450 Da
  • Monoisotopic mass286.250793 Da
  • ChemSpider ID267445

More details:

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

2-Heptyl-2-hydroxydecanoic acid [ACD/IUPAC Name]
2-Heptyl-2-hydroxydecansäure [German] [ACD/IUPAC Name]
Acide 2-heptyl-2-hydroxydécanoïque [French] [ACD/IUPAC Name]
Decanoic acid, 2-heptyl-2-hydroxy- [ACD/Index Name]
93815-60-2 [RN]

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

NSC189701 [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: 414.4±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±6.0 kJ/mol
Flash Point: 218.6±17.7 °C
Index of Refraction: 1.469
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 493.18
ACD/KOC (pH 5.5): 757.51
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 16.56
ACD/KOC (pH 7.4): 25.44
Polar Surface Area: 58 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 301.3±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.6129
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9371 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 :   5.99E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -3.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7168
   Biowin2 (Non-Linear Model)     :   0.8247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3153  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2047  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7519
   Biowin6 (MITI Non-Linear Model):   0.8041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2319
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7407 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.6
      Log Koc:  2.439 

 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: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      167.2  hours   (6.965 days)
    Half-Life from Model Lake :       1965  hours   (81.89 days)

 Removal In Wastewater Treatment:
    Total removal:              92.82  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.564           10.4         1000       
   Water     8.72            208          1000       
   Soil      40.8            416          1000       
   Sediment  50              1.87e+003    0          
     Persistence Time: 594 hr

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