ChemSpider 2D Image | 3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate | C21H22O5

3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID1402036

More details:






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

2-Furancarboxylic acid, 3-hexyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 3-hexyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
(3-hexyl-4-methyl-2-oxochromen-7-yl) furan-2-carboxylate
3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
3-hexyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate
670242-06-5 [RN]
AC1LWTNC
AGN-PC-0K94HY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02129598 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 497.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.6±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32221.40
ACD/KOC (pH 5.5): 58683.25
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32221.40
ACD/KOC (pH 7.4): 58683.25
Polar Surface Area: 66 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 302.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-009  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  0.05158
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0356
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9947  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6425
   Biowin6 (MITI Non-Linear Model):   0.5235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2603
 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):  1.23E-005 Pa (9.21E-008 mm Hg)
  Log Koa (Koawin est  ): 11.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.0299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.705 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2093 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.051E+004
      Log Koc:  4.703 

 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 = 3.856 (BCF = 7177)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6602  hours   (275.1 days)
    Half-Life from Model Lake : 7.218E+004  hours   (3007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0146          0.281        1000       
   Water     8.23            360          1000       
   Soil      38.3            720          1000       
   Sediment  53.4            3.24e+003    0          
     Persistence Time: 913 hr




                    

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