ChemSpider 2D Image | 2,6,10,14-Tetramethylpentadecanal | C19H38O

2,6,10,14-Tetramethylpentadecanal

  • Molecular FormulaC19H38O
  • Average mass282.504 Da
  • Monoisotopic mass282.292267 Da
  • ChemSpider ID13628282

More details:

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

105373-75-9 [RN]
2,6,10,14-Tetramethylpentadecanal [ACD/IUPAC Name]
2,6,10,14-Tetramethylpentadecanal [German] [ACD/IUPAC Name]
2,6,10,14-Tétraméthylpentadécanal [French] [ACD/IUPAC Name]
Pentadecanal, 2,6,10,14-tetramethyl- [ACD/Index Name]
(2R)-pristanal
(2R,6R,10R)-2,6,10,14-tetramethylpentadecanal
(2S)-pristanal
(2S,6R,10R)-2,6,10,14-tetramethylpentadecanal
2(R)-Pristanal
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 340.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 185.1±11.3 °C
Index of Refraction: 1.441
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 7.28
ACD/BCF (pH 5.5): 200036.75
ACD/KOC (pH 5.5): 216825.38
ACD/LogD (pH 7.4): 7.28
ACD/BCF (pH 7.4): 200036.75
ACD/KOC (pH 7.4): 216825.38
Polar Surface Area: 17 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 341.0±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000578  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.00284
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-003  atm-m3/mole
   Group Method:   5.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -0.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8977
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5272
   Biowin6 (MITI Non-Linear Model):   0.6631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1313
 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):  0.0771 Pa (0.000578 mm Hg)
  Log Koa (Koawin est  ): 8.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  5.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.0031 
       Octanol/air (Koa) model:  0.00443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7901 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.812E+004
      Log Koc:  4.449 

 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 = 2.092 (BCF = 123.7)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0573 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.732  hours
    Half-Life from Model Lake :      159.8  hours   (6.66 days)

 Removal In Wastewater Treatment:
    Total removal:              94.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.78  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0789          5.37         1000       
   Water     1.93            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.07e+003 hr

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