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2-heptylpentadecan-1-ol

ChemSpider ID: 19206070
Molecular Formula: C₂₂H₄₆O
Average mass: 326.600006 Da
Monoisotopic mass: 326.354858 Da
Systematic name

2-heptylpentadecan-1-ol
SMILES and InChIs

SMILES:

CCCCCCCC(CCCCCCCCCCCCC)CO Copied

Std. InChI:

InChI=1S/C22H46O/c1-3-5-7-9-10-11-12-13-14-16-18-20-22(21-23)19-17-15-8-6-4-2/h22-23H,3-21H2,1-2H3 Copied

Std. InChIKey:

SZZTUZKLZVPINV-UHFFFAOYSA-N Copied
Cite this record
CSID:19206070, http://www.chemspider.com/Chemical-Structure.19206070.html (accessed 20:27, 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:	10.256	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	10.26	ACD/LogD (pH 7.4):	10.26
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	9036938.00	ACD/KOC (pH 7.4):	9036938.00
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	20	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.453	Molar Refractivity:	105.466 cm³
Molar Volume:	389.566 cm³	Polarizability:	41.81 10^-24cm³
Surface Tension:	31.3120002746582 dyne/cm	Density:	0.838 g/cm³
Flash Point:	133.079 °C	Enthalpy of Vaporization:	72.994 kJ/mol
Boiling Point:	382.656 °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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-008  (Modified Grain method)
    Subcooled liquid VP: 2.76E-007 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):  0.0001728
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7738e-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 :   1.64E-003  atm-m3/mole
   Group Method:   5.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.227E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -1.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9676
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7907
   Biowin6 (MITI Non-Linear Model):   0.9003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5022
 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):  3.68E-005 Pa (2.76E-007 mm Hg)
  Log Koa (Koawin est  ): 10.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0815 
       Octanol/air (Koa) model:  0.0149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.746 
       Mackay model           :  0.867 
       Octanol/air (Koa) model:  0.544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0119 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.371E+005
      Log Koc:  5.137 

 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: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.489  hours
    Half-Life from Model Lake :      178.7  hours   (7.446 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.208           7.78         1000       
   Water     3.59            360          1000       
   Soil      30.8            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.32e+003 hr