InChI=1/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+/m0/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	4445645
Empirical Formula:	C₂₂H₃₈O₇
Molecular Weight:	414.5329
Nominal Mass:	414 Da
Average Mass:	414.5329 Da
Monoisotopic Mass:	414.261754 Da

Systematic Name:

6-O-hexadecanoyl-L-threo-hex-1-enofuranos-3-ulose

SMILES:

O=C1C(\O)=C(\O)O[C@@H]1[C@@H](O)COC(=O)CCCCCCCCCCCCCCC Copy

InChI:

InChI=1/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+/m0/s1 Copy

InChIKey:

NULLRXHRYOXSEW-LAUBAEHRBE

Std. InChI:

InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,26-27H,2-16H2,1H3/t17-,21+/m0/s1 Copy

Std. InChIKey:

NULLRXHRYOXSEW-LAUBAEHRSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.82	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	4.2	ACD/LogD (pH 7.4):	2.62
ACD/BCF (pH 5.5):	376.32	ACD/BCF (pH 7.4):	9.74
ACD/KOC (pH 5.5):	841.38	ACD/KOC (pH 7.4):	21.77
#H bond acceptors:	7	#H bond donors:	3
#Freely Rotating Bonds:	21	Polar Surface Area:	80.29 Å²
Index of Refraction:	1.52	Molar Refractivity:	109.62 cm³
Molar Volume:	360.2 cm³	Polarizability:	43.45 10^-24cm³
Surface Tension:	50.4 dyne/cm	Density:	1.15 g/cm³
Flash Point:	178.1 °C	Enthalpy of Vaporization:	94.87 kJ/mol
Boiling Point:	546.2 °C at 760 mmHg	Vapour Pressure:	3.32E-14 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-016  (Modified Grain method)
    Subcooled liquid VP: 7.96E-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):  0.04362
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048239 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -6.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9685
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1704  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1287
   Biowin6 (MITI Non-Linear Model):   0.9515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6232
 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):  1.06E-011 Pa (7.96E-014 mm Hg)
  Log Koa (Koawin est  ): 12.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+005 
       Octanol/air (Koa) model:  0.535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.1454 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   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    :  15.53
      Log Koc:  1.191 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.548 (BCF = 353.2)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.181E+004  hours   (2992 days)
    Half-Life from Model Lake : 7.836E+005  hours   (3.265E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0565          1.3          1000       
   Water     6.45            360          1000       
   Soil      35.2            720          1000       
   Sediment  58.3            3.24e+003    0          
     Persistence Time: 1.03e+003 hr

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