ChemSpider 2D Image | 2,3,5,5-Tetramethylhexanal | C10H20O

2,3,5,5-Tetramethylhexanal

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID98290

More details:






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

2,3,5,5-Tetramethylhexanal [ACD/IUPAC Name]
2,3,5,5-Tetramethylhexanal [German] [ACD/IUPAC Name]
2,3,5,5-Tétraméthylhexanal [French] [ACD/IUPAC Name]
269-940-9 [EINECS]
Hexanal, 2,3,5,5-tetramethyl- [ACD/Index Name]
2,3,5,5-Tetramethyl hexanal
68391-29-7 [RN]
6939-92-0 [RN]
MFCD24674658

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

Density: 0.8±0.1 g/cm3
Boiling Point: 193.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 65.0±7.8 °C
Index of Refraction: 1.419
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.44
ACD/KOC (pH 5.5): 1223.24
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.44
ACD/KOC (pH 7.4): 1223.24
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 191.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  72.3
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.54E-004  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -1.573  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7738
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6764
   Biowin6 (MITI Non-Linear Model):   0.8152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 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):  175 Pa (1.31 mm Hg)
  Log Koa (Koawin est  ): 5.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-008 
       Octanol/air (Koa) model:  2.9E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-007 
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4683 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 1.999 (BCF = 99.7)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.619  hours
    Half-Life from Model Lake :      122.5  hours   (5.103 days)

 Removal In Wastewater Treatment:
    Total removal:              51.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    10.17  percent
    Total to Air:               41.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            7.45         1000       
   Water     14.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 594 hr




                    

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