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1-(Octyloxy)tetradecane

ChemSpider ID: 14998121
Molecular Formula: C₂₂H₄₆O
Average mass: 326.600006 Da
Monoisotopic mass: 326.354858 Da
Systematic name

1-(Octyloxy)tetradecane
SMILES and InChIs

SMILES:

CCCCCCCCOCCCCCCCCCCCCCC Copied

Std. InChI:

InChI=1S/C22H46O/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-23-21-19-17-10-8-6-4-2/h3-22H2,1-2H3 Copied

Std. InChIKey:

OGJTVZHMXMMZCH-UHFFFAOYSA-N Copied
Cite this record
CSID:14998121, http://www.chemspider.com/Chemical-Structure.14998121.html (accessed 04:59, 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:	10.211	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	10.21	ACD/LogD (pH 7.4):	10.21
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	8551309.00	ACD/KOC (pH 7.4):	8551309.00
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	20	Polar Surface Area:	9.23 Å²
Index of Refraction:	1.443	Molar Refractivity:	105.717 cm³
Molar Volume:	398.046 cm³	Polarizability:	41.91 10^-24cm³
Surface Tension:	29.4270000457764 dyne/cm	Density:	0.821 g/cm³
Flash Point:	157.412 °C	Enthalpy of Vaporization:	60.338 kJ/mol
Boiling Point:	379.903 °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) =  9.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-005  (Modified Grain method)
    Subcooled liquid VP: 9.83E-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):  3.07e-005
       log Kow used: 9.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5177e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-001  atm-m3/mole
   Group Method:   4.55E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.926E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.89  (KowWin est)
  Log Kaw used:  1.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4616
   Biowin2 (Non-Linear Model)     :   0.2024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7311
   Biowin6 (MITI Non-Linear Model):   0.8346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3040
 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):  0.0131 Pa (9.83E-005 mm Hg)
  Log Koa (Koawin est  ): 8.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0082 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4722 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.681E+005
      Log Koc:  5.428 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.846  hours
    Half-Life from Model Lake :      171.7  hours   (7.153 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           5.77         1000       
   Water     3.74            360          1000       
   Soil      28              720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr