ChemSpider 2D Image | MFCD00142945 | C17H34O2

MFCD00142945

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID104901

More details:

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

248-262-7 [EINECS]
27147-71-3 [RN]
2-Methylhexadecanoic acid [ACD/IUPAC Name]
2-Methylhexadecansäure [German] [ACD/IUPAC Name]
Acide 2-méthylhexadécanoïque [French] [ACD/IUPAC Name]
Hexadecanoic acid, 2-methyl- [ACD/Index Name]
MFCD00142945
1H-Pyrazolo[3,5-C]pyridine
2-METHYL HEXADECANOIC ACID
2-methyl-hexadecanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01020092 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 386.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 69.7±6.0 kJ/mol
Flash Point: 216.6±7.4 °C
Index of Refraction: 1.454
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 34812.30
ACD/KOC (pH 5.5): 37619.72
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 563.35
ACD/KOC (pH 7.4): 608.78
Polar Surface Area: 37 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 304.2±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) =  7.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-006  (Modified Grain method)
    Subcooled liquid VP: 6.32E-005 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):  0.02248
       log Kow used: 7.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051261 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-005  atm-m3/mole
   Group Method:   8.10E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.38  (KowWin est)
  Log Kaw used:  -2.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7999
   Biowin2 (Non-Linear Model)     :   0.8396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2644  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6812
   Biowin6 (MITI Non-Linear Model):   0.7982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7180
 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):  0.00843 Pa (6.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7496 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5673
      Log Koc:  3.754 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.57  hours
    Half-Life from Model Lake :      285.9  hours   (11.91 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.754           12.4         1000       
   Water     5.94            208          1000       
   Soil      30.3            416          1000       
   Sediment  63              1.87e+003    0          
     Persistence Time: 664 hr

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