ChemSpider 2D Image | Hydroxycitronellal diethyl acetal | C14H30O3

Hydroxycitronellal diethyl acetal

  • Molecular FormulaC14H30O3
  • Average mass246.386 Da
  • Monoisotopic mass246.219498 Da
  • ChemSpider ID4576432

More details:






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

1,1-Diethoxy-3,7-dimethyl-7-octanol
231-945-9 [EINECS]
2-Octanol, 8,8-diethoxy-2,6-dimethyl- [ACD/Index Name]
7779-94-4 [RN]
7-Hydroxy-3,7-dimethyloctanal diethyl acetal
8,8-Diethoxy-2,6-dimethyl-2-octanol [ACD/IUPAC Name]
8,8-Diethoxy-2,6-dimethyl-2-octanol [German] [ACD/IUPAC Name]
8,8-Diéthoxy-2,6-diméthyl-2-octanol [French] [ACD/IUPAC Name]
8,8-Diethoxy-2,6-dimethyloctan-2-ol
Hydroxycitronellal diethyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F82P1A3CIM [DBID]
UNII:F82P1A3CIM [DBID]
FEMA No. 2584 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 143.2±25.1 °C
Index of Refraction: 1.443
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.38
ACD/KOC (pH 5.5): 1336.02
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.38
ACD/KOC (pH 7.4): 1336.02
Polar Surface Area: 39 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 270.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000138  (Modified Grain method)
    Subcooled liquid VP: 0.000255 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):  84.78
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-008  atm-m3/mole
   Group Method:   2.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.277E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -5.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2484
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.1270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5863
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.034 Pa (0.000255 mm Hg)
  Log Koa (Koawin est  ): 9.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-005 
       Octanol/air (Koa) model:  0.000435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00318 
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.0336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9609 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00509 (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 = 1.983 (BCF = 96.14)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+004  hours   (918.4 days)
    Half-Life from Model Lake : 2.406E+005  hours   (1.002E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.152           7.56         1000       
   Water     14.9            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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