ChemSpider 2D Image | 2,5-Dimethyl-2-vinyl-4-hexenal | C10H16O

2,5-Dimethyl-2-vinyl-4-hexenal

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID83082

More details:

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

1749017 [Beilstein]
2,5-Dimethyl-2-vinyl-4-hexenal [ACD/IUPAC Name]
2,5-Dimethyl-2-vinyl-4-hexenal [German] [ACD/IUPAC Name]
2,5-Diméthyl-2-vinyl-4-hexénal [French] [ACD/IUPAC Name]
2,5-Dimethyl-2-vinylhex-4-enal
260-006-6 [EINECS]
2-Ethenyl-2,5-dimethyl-4-hexenal
4-Hexenal, 2-ethenyl-2,5-dimethyl- [ACD/Index Name]
56134-05-5 [RN]
VHX1&1U1&2UY1&1 [WLN]
More...

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

QX4080DRHK [DBID]
UNII:QX4080DRHK [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 205.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 73.2±7.8 °C
Index of Refraction: 1.449
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.13
ACD/KOC (pH 5.5): 1472.32
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.13
ACD/KOC (pH 7.4): 1472.32
Polar Surface Area: 17 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 179.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.447  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  100.9
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  771.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.874E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -1.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8136
   Biowin6 (MITI Non-Linear Model):   0.8671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1176
 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):  54.4 Pa (0.408 mm Hg)
  Log Koa (Koawin est  ): 5.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-008 
       Octanol/air (Koa) model:  2.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-006 
       Mackay model           :  4.41E-006 
       Octanol/air (Koa) model:  2.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4049 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 3.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.5
      Log Koc:  2.102 

 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 = 1.885 (BCF = 76.66)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000506 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.687  hours
    Half-Life from Model Lake :      132.8  hours   (5.532 days)

 Removal In Wastewater Treatment:
    Total removal:              25.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     9.18  percent
    Total to Air:               16.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0486          0.474        1000       
   Water     12.5            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.653           8.1e+003     0          
     Persistence Time: 786 hr

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