ChemSpider 2D Image | 2,2-Dimethyl-3,4-octadienal | C10H16O

2,2-Dimethyl-3,4-octadienal

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID221935

More details:






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

2,2-Dimethyl-3,4-octadienal [ACD/IUPAC Name]
2,2-Dimethyl-3,4-octadienal [German] [ACD/IUPAC Name]
2,2-Diméthyl-3,4-octadiénal [French] [ACD/IUPAC Name]
2,2-dimethylocta-3,4-dienal
3,4-Octadienal, 2,2-dimethyl- [ACD/Index Name]
590-71-6 [RN]
3,4-Octadienal, 2,2-dimethyl
5953-49-1 [RN]
octa-3,4-dienal, 2,2-dimethyl-

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

NSC75871 [DBID]
  • Gas Chromatography
    • Retention Index (Linear):

      1116 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 300 C; End time: 10 min; Start time: 6 min; CAS no: 590716; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Zappia, G.; Cotroneo, A.; Bonaccorsi, I.; Chowdhury, J.U.; Yusuf, M.; Dugo, G., Studies on the essential oil-bearing plants of Bangladesh. Part VIII. Composition of some Ocimum oils O. basilicum L. var. purpurascens; O. sanctum L. green; O. sanctum L. purple; O. americanum L., citral type; O. americanum L., camphor type, Flavour Fragr. J., 17, 2002, 335-340.) NIST Spectra nist ri
      1098 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 380 C; CAS no: 590716; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Couladis, M.; Tsortanidou, V.; Francisco-Ortega, J.; Santos-Guerra, A.; Harvala, C., Composition of the essential oils of Argyranthemum species growing in the Canary Islands, Flavour Fragr. J., 16, 2001, 103-106.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 214.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 79.5±8.1 °C
Index of Refraction: 1.443
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.28
ACD/KOC (pH 5.5): 866.85
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.28
ACD/KOC (pH 7.4): 866.85
Polar Surface Area: 17 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 18.4±3.0 dyne/cm
Molar Volume: 183.2±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.292  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  106.4
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.497E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -1.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8507
   Biowin6 (MITI Non-Linear Model):   0.9044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0271
 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):  35.7 Pa (0.268 mm Hg)
  Log Koa (Koawin est  ): 5.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-008 
       Octanol/air (Koa) model:  2.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.03E-006 
       Mackay model           :  6.72E-006 
       Octanol/air (Koa) model:  2.37E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2857 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.99
      Log Koc:  1.881 

 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 = 1.864 (BCF = 73.04)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000434 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.924  hours
    Half-Life from Model Lake :      135.4  hours   (5.64 days)

 Removal In Wastewater Treatment:
    Total removal:              23.83  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.79  percent
    Total to Air:               14.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.525           3.12         1000       
   Water     18.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.597           3.24e+003    0          
     Persistence Time: 394 hr




                    

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