ChemSpider 2D Image | 1-(Heptyloxy)-3-hydroxyacetone | C10H20O3

1-(Heptyloxy)-3-hydroxyacetone

  • Molecular FormulaC10H20O3
  • Average mass188.264 Da
  • Monoisotopic mass188.141251 Da
  • ChemSpider ID152729

More details:

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

1-(Heptyloxy)-3-hydroxyaceton [German] [ACD/IUPAC Name]
1-(Heptyloxy)-3-hydroxyacetone [ACD/IUPAC Name]
1-(Heptyloxy)-3-hydroxyacétone [French] [ACD/IUPAC Name]
2-Propanone, 1-(heptyloxy)-3-hydroxy- [ACD/Index Name]
1-(HEPTYLOXY)-3-HYDROXYPROPAN-2-ONE
276-947-0 [EINECS]
72854-42-3 [RN]
heptanal cyclic acetal with glycerol
Heptanal, cyclic acetal with 1,2,3-propanetriol
Heptanal, cyclic acetal with glycerol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 297.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.3±6.0 kJ/mol
Flash Point: 108.7±13.9 °C
Index of Refraction: 1.444
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.08
ACD/KOC (pH 5.5): 573.13
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.08
ACD/KOC (pH 7.4): 573.13
Polar Surface Area: 47 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 194.6±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000279 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):  1887
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-006  atm-m3/mole
   Group Method:   1.90E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.785E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.3576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2103  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8281
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1303
 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):  0.0372 Pa (0.000279 mm Hg)
  Log Koa (Koawin est  ): 6.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-005 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0029 
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4487 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00466 (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 = 1.044 (BCF = 11.07)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      230.3  hours   (9.595 days)
    Half-Life from Model Lake :       2627  hours   (109.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            10.9         1000       
   Water     28.9            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 434 hr

Click to predict properties on the Chemicalize site


Advertisement