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octadecanoic acid

ChemSpider ID: 14505870
Molecular Formula: C₁₈H₃₅O₂
Average mass: Da
Monoisotopic mass: Da
Systematic name

octadecanoic acid
SMILES and InChIs

SMILES:

[CH2]CCCCCCCCCCCCCCCCC(=O)O Copied

Std. InChI:

InChI=1S/C18H35O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1-17H2,(H,19,20) Copied

Std. InChIKey:

GTRFIFWFSDZPRC-UHFFFAOYSA-N Copied
Cite this record
CSID:14505870, http://www.chemspider.com/Chemical-Structure.14505870.html (accessed 03:23, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	7.83	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	7.03	ACD/LogD (pH 7.4):	5.24
ACD/BCF (pH 5.5):	84062.82	ACD/BCF (pH 7.4):	1348.58
ACD/KOC (pH 5.5):	69237.45	ACD/KOC (pH 7.4):	1110.74
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	16	Polar Surface Area:	37.3 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	162.369 °C	Enthalpy of Vaporization:	63.841 kJ/mol
Boiling Point:	359.44 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.94
    Log Kow (Exper. database match) =  8.23
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-006  (Modified Grain method)
    MP  (exp database):  68.8 deg C
    BP  (exp database):  383 deg C
    VP  (exp database):  7.22E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 1.96E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.003512
       log Kow used: 8.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.597 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093429 mg/L
    Wat Sol (Exper. database match) =  0.60
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-005  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
   Exper Database: 4.76E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.857E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (exp database)
  Log Kaw used:  -4.711  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.8109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2334  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0919  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8380
   Biowin6 (MITI Non-Linear Model):   0.9120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0414
 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):  0.000261 Pa (1.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.293 
       Mackay model           :  0.479 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4804 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.167E+004
      Log Koc:  4.067 

 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: 8.23 (expkow database)

 Volatilization from Water:
    Henry LC:  4.76E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2076  hours   (86.51 days)
    Half-Life from Model Lake : 2.279E+004  hours   (949.7 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.34            11.4         1000       
   Water     3.71            360          1000       
   Soil      29              720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.27e+003 hr