ChemSpider 2D Image | 13-Methyltetradecanal | C15H30O

13-Methyltetradecanal

  • Molecular FormulaC15H30O
  • Average mass226.398 Da
  • Monoisotopic mass226.229660 Da
  • ChemSpider ID9260653

More details:






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

13-Methyltetradecanal [ACD/IUPAC Name]
13-Methyltetradecanal [German] [ACD/IUPAC Name]
13-Méthyltétradécanal [French] [ACD/IUPAC Name]
Tetradecanal, 13-methyl- [ACD/Index Name]
75853-51-9 [RN]
isopentadecanal

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

Density: 0.8±0.1 g/cm3
Boiling Point: 291.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 120.4±5.4 °C
Index of Refraction: 1.437
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17276.50
ACD/KOC (pH 5.5): 37562.81
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17276.50
ACD/KOC (pH 7.4): 37562.81
Polar Surface Area: 17 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 273.8±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00304  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1798
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-003  atm-m3/mole
   Group Method:   6.43E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.037E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -0.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9244
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9437
   Biowin6 (MITI Non-Linear Model):   0.9676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9195
 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):  0.405 Pa (0.00304 mm Hg)
  Log Koa (Koawin est  ): 7.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-006 
       Octanol/air (Koa) model:  3.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000267 
       Mackay model           :  0.000592 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5401 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00043 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3589
      Log Koc:  3.555 

 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 = 2.532 (BCF = 340.1)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00643 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.672  hours
    Half-Life from Model Lake :      144.4  hours   (6.017 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.29  percent
    Total to Air:                3.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.161           6.18         1000       
   Water     3.2             900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr




                    

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