ChemSpider 2D Image | Citral diethyl acetal | C14H26O2

Citral diethyl acetal

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID22538

More details:






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

1,1-Diethoxy-3,7-dimethyl-2,6-octadien [German] [ACD/IUPAC Name]
1,1-Diethoxy-3,7-dimethyl-2,6-octadiene [ACD/IUPAC Name]
1,1-Diéthoxy-3,7-diméthyl-2,6-octadiène [French] [ACD/IUPAC Name]
1,1-Diethoxy-3,7-dimethylocta-2,6-diene
2,6-Octadiene, 1,1-diethoxy-3,7-dimethyl- [ACD/Index Name]
231-323-7 [EINECS]
Citral diethyl acetal
3,7-Dimethyl-2,6-octadienal diethyl acetal
Citrathal
MFCD00036575 [MDL number]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 286.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 91.3±23.1 °C
Index of Refraction: 1.453
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1198.20
ACD/KOC (pH 5.5): 5561.74
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1198.20
ACD/KOC (pH 7.4): 5561.74
Polar Surface Area: 18 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 259.6±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.454
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.374 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.942E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -1.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0549
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2031
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2852
 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):  2.19 Pa (0.0164 mm Hg)
  Log Koa (Koawin est  ): 6.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  3.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.9528 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136
      Log Koc:  2.134 

 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 = 3.008 (BCF = 1020)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.00123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.251  hours
    Half-Life from Model Lake :      150.7  hours   (6.28 days)

 Removal In Wastewater Treatment:
    Total removal:              76.25  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    65.69  percent
    Total to Air:               10.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0177          0.257        1000       
   Water     7.98            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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