ChemSpider 2D Image | (5R)-5-Hydroxy-4-octanone | C8H16O2

(5R)-5-Hydroxy-4-octanone

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID10004216

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-Hydroxy-4-octanon [German] [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-octanone [ACD/IUPAC Name]
(5R)-5-Hydroxy-4-octanone [French] [ACD/IUPAC Name]
4-Octanone, 5-hydroxy-, (5R)- [ACD/Index Name]
116214-05-2 [RN]
207-830-4 [EINECS]
Butyroin
UNII-WG070EDJ4X

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 187.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.3±6.0 kJ/mol
Flash Point: 72.0±11.0 °C
Index of Refraction: 1.435
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.21
ACD/KOC (pH 5.5): 143.09
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.21
ACD/KOC (pH 7.4): 143.09
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 155.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.119e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2831.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.544E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -2.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8444
   Biowin2 (Non-Linear Model)     :   0.8356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7098
   Biowin6 (MITI Non-Linear Model):   0.8649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3559
 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):  2.56 Pa (0.0192 mm Hg)
  Log Koa (Koawin est  ): 4.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  7.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-005 
       Mackay model           :  9.37E-005 
       Octanol/air (Koa) model:  6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8718 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-005 (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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.27  hours
    Half-Life from Model Lake :      354.5  hours   (14.77 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                1.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            15.2         1000       
   Water     37              360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0931          3.24e+003    0          
     Persistence Time: 347 hr

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