ChemSpider 2D Image | MFCD00037611 | C17H20O4

MFCD00037611

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID79010

More details:

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

18319-92-1 [RN]
242-207-0 [EINECS]
4-Methyl-2-oxo-2H-chromen-7-yl heptanoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-heptanoat [German] [ACD/IUPAC Name]
4-Methylumbelliferyl enanthate
4-Methylumbelliferyl heptanoate
Heptanoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Heptanoic acid 4-methylumbelliferyl ester
Heptanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
MFCD00037611
More...

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

1256801 [DBID]
M2514_SIGMA [DBID]
ZINC02150900 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 214.5±25.7 °C
Index of Refraction: 1.531
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2274.36
ACD/KOC (pH 5.5): 8799.06
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2274.36
ACD/KOC (pH 7.4): 8799.06
Polar Surface Area: 53 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 255.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-007  (Modified Grain method)
    Subcooled liquid VP: 4.31E-006 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):  13.41
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.300E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0671
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1407  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8144
   Biowin6 (MITI Non-Linear Model):   0.8013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5388
 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):  0.000575 Pa (4.31E-006 mm Hg)
  Log Koa (Koawin est  ): 6.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  7.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  5.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5814 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 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): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1436
      Log Koc:  3.157 

 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 = 2.031 (BCF = 107.5)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.87  hours   (1.453 days)
    Half-Life from Model Lake :      522.8  hours   (21.78 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.92  percent
    Total to Air:                1.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           0.982        1000       
   Water     23              360          1000       
   Soil      75.7            720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 455 hr

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