ChemSpider 2D Image | 3-Benzyl-2-oxo-2H-chromen-4-yl 2-furoate | C21H14O5

3-Benzyl-2-oxo-2H-chromen-4-yl 2-furoate

  • Molecular FormulaC21H14O5
  • Average mass346.333 Da
  • Monoisotopic mass346.084137 Da
  • ChemSpider ID697534

More details:

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

2-Furancarboxylic acid, 2-oxo-3-(phenylmethyl)-2H-1-benzopyran-4-yl ester [ACD/Index Name]
2-Furoate de 3-benzyl-2-oxo-2H-chromén-4-yle [French] [ACD/IUPAC Name]
3-Benzyl-2-oxo-2H-chromen-4-yl 2-furoate [ACD/IUPAC Name]
3-Benzyl-2-oxo-2H-chromen-4-yl-2-furoat [German] [ACD/IUPAC Name]
(3-benzyl-2-oxochromen-4-yl) furan-2-carboxylate
3-benzyl-2-oxo-2H-chromen-4-yl furan-2-carboxylate
3-BENZYL-2-OXOCHROMEN-4-YL FURAN-2-CARBOXYLATE
404350-88-5 [RN]
AC1LGN3S
AKOS001642552
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/15404121 [DBID]
ZINC00302387 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 528.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 92.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1470.15
    ACD/KOC (pH 5.5): 6438.66
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1470.15
    ACD/KOC (pH 7.4): 6438.66
    Polar Surface Area: 66 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 253.9±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  2.804
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.744E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -6.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1138
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4122
   Biowin6 (MITI Non-Linear Model):   0.2204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1310
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 10.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.561 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.0891 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.878E+004
      Log Koc:  4.769 

 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 = 2.335 (BCF = 216.4)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.322E+005  hours   (1.384E+004 days)
    Half-Life from Model Lake : 3.624E+006  hours   (1.51E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0458          1.22         1000       
   Water     16.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  3.36            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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