ChemSpider 2D Image | 2-Butyl-2-ethyl-5-methyl-3,4-hexadienal | C13H22O

2-Butyl-2-ethyl-5-methyl-3,4-hexadienal

  • Molecular FormulaC13H22O
  • Average mass194.313 Da
  • Monoisotopic mass194.167068 Da
  • ChemSpider ID221244

More details:

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

2-Butyl-2-ethyl-5-methyl-3,4-hexadienal [ACD/IUPAC Name]
2-Butyl-2-ethyl-5-methyl-3,4-hexadienal [German] [ACD/IUPAC Name]
2-Butyl-2-éthyl-5-méthyl-3,4-hexadiénal [French] [ACD/IUPAC Name]
3,4-Hexadienal, 2-butyl-2-ethyl-5-methyl- [ACD/Index Name]
23739-80-2 [RN]
23829-35-8 [RN]
2-BUTYL-2-ETHYL-5-METHYLHEXA-3,4-DIENAL
MFCD00024156

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

AIDS125499 [DBID]
AIDS-125499 [DBID]
NSC 74495 [DBID]
NSC74495 [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: 272.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 120.3±8.1 °C
Index of Refraction: 1.448
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1406.53
ACD/KOC (pH 5.5): 6237.98
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1406.53
ACD/KOC (pH 7.4): 6237.98
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 20.5±3.0 dyne/cm
Molar Volume: 232.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.315
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -1.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8797  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8185
   Biowin6 (MITI Non-Linear Model):   0.8679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0188
 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):  2.8 Pa (0.021 mm Hg)
  Log Koa (Koawin est  ): 6.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  3.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-005 
       Mackay model           :  8.57E-005 
       Octanol/air (Koa) model:  2.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.0514 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.633750 E-17 cm3/molecule-sec
      Half-Life =     1.808 Days (at 7E11 mol/cm3)
      Half-Life =     43.399 Hrs
   Fraction sorbed to airborne particulates (phi): 6.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.7
      Log Koc:  2.715 

 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 = 3.041 (BCF = 1100)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.103  hours
    Half-Life from Model Lake :      139.8  hours   (5.826 days)

 Removal In Wastewater Treatment:
    Total removal:              77.26  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    67.48  percent
    Total to Air:                9.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           2.09         1000       
   Water     14              360          1000       
   Soil      73.8            720          1000       
   Sediment  11.9            3.24e+003    0          
     Persistence Time: 466 hr

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