ChemSpider 2D Image | 2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl benzoate | C21H18O5

2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl benzoate

  • Molecular FormulaC21H18O5
  • Average mass350.365 Da
  • Monoisotopic mass350.115417 Da
  • ChemSpider ID895426

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl benzoate [ACD/IUPAC Name]
2-[(2R)-7-Oxo-2,3-dihydro-7H-furo[3,2-g]chromen-2-yl]-2-propanyl-benzoat [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(benzoyloxy)-1-methylethyl]-2,3-dihydro-, (2R)- [ACD/Index Name]
Benzoate de 2-[(2R)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromén-2-yl]-2-propanyle [French] [ACD/IUPAC Name]
(R)-2-(7-oxo-3,7-dihydro-2H-furo[3,2-g]chromen-2-yl)propan-2-yl benzoate
1212180-26-1 [RN]
2-[(2R)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate
AC1LKG68
MCULE-4084612980
MolPort-002-527-073
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00715916 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 518.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 228.4±30.2 °C
    Index of Refraction: 1.614
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 868.86
    ACD/KOC (pH 5.5): 4418.75
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 868.86
    ACD/KOC (pH 7.4): 4418.75
    Polar Surface Area: 62 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 269.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  1.278
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0598
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6476
   Biowin6 (MITI Non-Linear Model):   0.4274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1852
 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):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 12.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  0.555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9883 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9263
      Log Koc:  3.967 

 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 = 2.621 (BCF = 417.8)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.959E+006  hours   (2.066E+005 days)
    Half-Life from Model Lake :  5.41E+007  hours   (2.254E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0214          3.64         1000       
   Water     11.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  5.47            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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