ChemSpider 2D Image | 14-Methylpentadecanal | C16H32O

14-Methylpentadecanal

  • Molecular FormulaC16H32O
  • Average mass240.425 Da
  • Monoisotopic mass240.245316 Da
  • ChemSpider ID4956654

More details:

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

14-Methylpentadecanal [ACD/IUPAC Name]
14-Methylpentadecanal [German] [ACD/IUPAC Name]
14-Méthylpentadécanal [French] [ACD/IUPAC Name]
Pentadecanal, 14-methyl- [ACD/Index Name]
263-377-2 [EINECS]
62028-96-0 [RN]
Isohexadecanal

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

Density: 0.8±0.1 g/cm3
Boiling Point: 307.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 129.0±6.0 °C
Index of Refraction: 1.439
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.10
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40328.25
ACD/KOC (pH 5.5): 68909.38
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40328.25
ACD/KOC (pH 7.4): 68909.38
Polar Surface Area: 17 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 290.3±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00115  (Modified Grain method)
    Subcooled liquid VP: 0.00139 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05748
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-003  atm-m3/mole
   Group Method:   9.09E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.329E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -0.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9177
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9514
   Biowin6 (MITI Non-Linear Model):   0.9684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9455
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 7.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  7.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.000586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9532 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6619
      Log Koc:  3.821 

 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 = 2.910 (BCF = 812.3)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.682  hours
    Half-Life from Model Lake :      148.4  hours   (6.182 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.58  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           5.98         1000       
   Water     2.37            900          1000       
   Soil      32.5            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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