ChemSpider 2D Image | CITRONELLAL DIMETHYL ACETAL | C12H24O2

CITRONELLAL DIMETHYL ACETAL

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID92582

More details:

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

213-098-7 [EINECS]
2-Octene, 8,8-dimethoxy-2,6-dimethyl- [ACD/Index Name]
8,8-Dimethoxy-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8,8-Dimethoxy-2,6-dimethyl-2-octene [ACD/IUPAC Name]
8,8-Diméthoxy-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
8,8-dimethoxy-2,6-dimethyloct-2-ene
923-69-3 [RN]
CITRONELLAL DIMETHYL ACETAL
133005-50-2 [RN]
3,7-DIMETHYL-6-OCTENAL DIMETHYL ACETAL
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 247.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 72.2±21.1 °C
Index of Refraction: 1.435
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.92
ACD/KOC (pH 5.5): 2285.61
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.92
ACD/KOC (pH 7.4): 2285.61
Polar Surface Area: 18 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 233.5±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.61
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-004  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -1.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0425
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1743
   Biowin6 (MITI Non-Linear Model):   0.0947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4035
 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):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 5.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  7.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  5.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6419 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.99
      Log Koc:  1.602 

 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 = 2.318 (BCF = 207.9)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000673 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.676  hours
    Half-Life from Model Lake :      147.9  hours   (6.161 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.96  percent
    Total to Air:               16.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0427          0.507        1000       
   Water     10.3            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 901 hr

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