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ChemSpider 2D Image | MFCD00037612 | C26H38O4

MFCD00037612

  • Molecular FormulaC26H38O4
  • Average mass414.578 Da
  • Monoisotopic mass414.277008 Da
  • ChemSpider ID78705

More details:

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

17695-48-6 [RN]
241-695-2 [EINECS]
4-METHYL-2-OXO-2H-CHROMEN-7-YL HEXADECANOATE
4-Methyl-2-oxo-2H-chromen-7-yl palmitate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-ylpalmitat [German] [ACD/IUPAC Name]
4-Methylumbelliferyl palmitate
Hexadecanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
MFCD00037612
Palmitate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Palmitic acid 4-methylumbelliferyl ester
More...

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

4884046 [DBID]
76163_FLUKA [DBID]
M7259_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 535.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 261.8±27.1 °C
Index of Refraction: 1.510
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.30
ACD/LogD (pH 5.5): 9.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2857326.00
ACD/LogD (pH 7.4): 9.34
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2857326.00
Polar Surface Area: 53 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 403.8±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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  0.0003905
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7238e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -1.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0070
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8836
   Biowin6 (MITI Non-Linear Model):   0.8341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7727
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 9.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2988 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.546E+005
      Log Koc:  5.550 

 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 = 1.985 (BCF = 96.65)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.182  hours
    Half-Life from Model Lake :      227.3  hours   (9.469 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0345          0.937        1000       
   Water     3.76            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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