ChemSpider 2D Image | 1-(Hexyloxy)-1-oxo-2-propanyl 2-hydroxypropanoate | C12H22O5

1-(Hexyloxy)-1-oxo-2-propanyl 2-hydroxypropanoate

  • Molecular FormulaC12H22O5
  • Average mass246.300 Da
  • Monoisotopic mass246.146729 Da
  • ChemSpider ID88596

More details:

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

1-(Hexyloxy)-1-oxo-2-propanyl 2-hydroxypropanoate [ACD/IUPAC Name]
1-(Hexyloxy)-1-oxo-2-propanyl-2-hydroxypropanoat [German] [ACD/IUPAC Name]
2-Hydroxypropanoate de 1-(hexyloxy)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Propanoic acid, 2-hydroxy-, 2- (hexyloxy)-1-methyl-2-oxoethyl ester
Propanoic acid, 2-hydroxy-, 2-(hexyloxy)-1-methyl-2-oxoethyl ester [ACD/Index Name]
Propanoic acid, 2-hydroxy-, 2-(hexyloxy)-1-methyl-2-oxoethyl ester (9CI)
4-03-00-00671 [Beilstein]
73747-55-4 [RN]
76676-33-0 [RN]
Hexyl 2-((2-hydroxypropanoyl)oxy)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1790783 [DBID]
NSC 79278 [DBID]
NSC79278 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.9±6.0 kJ/mol
Flash Point: 116.8±14.4 °C
Index of Refraction: 1.453
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.45
ACD/KOC (pH 5.5): 526.23
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.45
ACD/KOC (pH 7.4): 526.22
Polar Surface Area: 73 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 231.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2623
       log Kow used: 1.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4869.4 mg/L
    Wat Sol (Exper. database match) =  800.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2458
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3936  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3488  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9750
   Biowin6 (MITI Non-Linear Model):   0.9650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5544
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 5.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  9.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  7.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9351 E-12 cm3/molecule-sec
      Half-Life =     0.978 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00785 (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]:
  Total Kb for pH > 8 at 25 deg C :  9.414E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.522  days   
  Kb Half-Life at pH 7:      85.218  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.639 (BCF = 4.36)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      275.9  hours   (11.5 days)
    Half-Life from Model Lake :       3141  hours   (130.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.21            23.5         1000       
   Water     33.6            208          1000       
   Soil      63.2            416          1000       
   Sediment  0.0859          1.87e+003    0          
     Persistence Time: 265 hr

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