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6-butanoyl-5,6-dihydroxy-5-(hydroxymethyl)tetracosane-4,7-dione

ChemSpider ID: 14040692
Molecular Formula: C₂₉H₅₄O₆
Average mass: 498.735504 Da
Monoisotopic mass: 498.392029 Da
Systematic name

6-butanoyl-5,6-dihydroxy-5-(hydroxymethyl)tetracosane-4,7-dione
SMILES and InChIs

SMILES:

O=C(CCC)C(O)(CO)C(O)(C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCC Copied

Std. InChI:

InChI=1S/C29H54O6/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27(33)29(35,26(32)22-6-3)28(34,24-30)25(31)21-5-2/h30,34-35H,4-24H2,1-3H3 Copied

Std. InChIKey:

PGZLCLYETMCGMQ-UHFFFAOYSA-N Copied
Cite this record
CSID:14040692, http://www.chemspider.com/Chemical-Structure.14040692.html (accessed 01:36, 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:	15.568	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	15.57	ACD/LogD (pH 7.4):	15.57
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	6	#H bond donors:	3
#Freely Rotating Bonds:	28	Polar Surface Area:	111.9 Å²
Index of Refraction:	1.485	Molar Refractivity:	141.027 cm³
Molar Volume:	491.204 cm³	Polarizability:	55.907 10^-24cm³
Surface Tension:	40.8040008544922 dyne/cm	Density:	1.015 g/cm³
Flash Point:	362.45 °C	Enthalpy of Vaporization:	110.098 kJ/mol
Boiling Point:	652.562 °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) =  10.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-017  (Modified Grain method)
    Subcooled liquid VP: 1.22E-014 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):  1.64e-006
       log Kow used: 10.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.13  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4299
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0636  (months      )
   Biowin4 (Primary Survey Model) :   3.1531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9169
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8859
 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):  1.63E-012 Pa (1.22E-014 mm Hg)
  Log Koa (Koawin est  ): 16.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+006 
       Octanol/air (Koa) model:  7.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5398 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9957
      Log Koc:  3.998 

 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 = 0.527 (BCF = 3.362)
       log Kow used: 10.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+005  hours   (5341 days)
    Half-Life from Model Lake : 1.399E+006  hours   (5.828E+004 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       0.0399          5.4          1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.96e+003 hr