ChemSpider 2D Image | Quicifal | C22H38O7

Quicifal

  • Molecular FormulaC22H38O7
  • Average mass414.533 Da
  • Monoisotopic mass414.261749 Da
  • ChemSpider ID16736579
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydro-2-furanyl]-2-hydroxyethyl palmitate [ACD/IUPAC Name]
(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydro-2-furanyl]-2-hydroxyethylpalmitat [German] [ACD/IUPAC Name]
(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate
(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate (non-preferred name)
(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl palmitate (non-preferred name)
137-66-6 [RN]
205-305-4 [EINECS]
5-18-05-00031 [Beilstein]
6-Hexadecanoyl-L-ascorbic acid
6-Monopalmitoyl-L-ascorbate
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 418 [DBID]
291129_ALDRICH [DBID]
76183_FLUKA [DBID]
A1968_SIAL [DBID]
BRN 0096552 [DBID]
CCRIS 3930 [DBID]
NSC 402451 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 512.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.2±6.0 kJ/mol
Flash Point: 164.4±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 222.02
ACD/KOC (pH 5.5): 570.97
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 15.03
Polar Surface Area: 113 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 360.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-015  (Modified Grain method)
    MP  (exp database):  115-118 deg C
    Subcooled liquid VP: 1.5E-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):  0.06038
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4832
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3418  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3650  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3532
   Biowin6 (MITI Non-Linear Model):   0.9909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4442
 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):  2E-012 Pa (1.5E-014 mm Hg)
  Log Koa (Koawin est  ): 11.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+006 
       Octanol/air (Koa) model:  0.0429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1030 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  247.9
      Log Koc:  2.394 

 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 = 2.421 (BCF = 263.4)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8517  hours   (354.9 days)
    Half-Life from Model Lake : 9.308E+004  hours   (3878 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.24            3.1          1000       
   Water     10.5            208          1000       
   Soil      41.9            416          1000       
   Sediment  47.4            1.87e+003    0          
     Persistence Time: 527 hr




                    

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