ChemSpider 2D Image | 7-Glycidoxycoumarin | C12H10O4

7-Glycidoxycoumarin

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID148488

More details:

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

2H-1-Benzopyran-2-one, 7-(oxiranylmethoxy)- [ACD/Index Name]
7-(2-Oxiranylmethoxy)-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(2-Oxiranylmethoxy)-2H-chromen-2-one [ACD/IUPAC Name]
7-(2-Oxiranylméthoxy)-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Glycidoxycoumarin
2H-1-Benzopyran-2-one, 7-(oxiranylmethoxy)-, (S-(R*,R*))-
36651-62-4 [RN]
41288-10-2 [RN]
7-(2',3'-Epoxy)propoxycoumarin
7-(2,3-epoxypropyloxy)coumarin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 189.0±27.4 °C
Index of Refraction: 1.601
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 156.71
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.18
ACD/KOC (pH 7.4): 156.71
Polar Surface Area: 48 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 161.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-005  (Modified Grain method)
    Subcooled liquid VP: 8.86E-005 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):  5.445e+004
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25110 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.908E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -5.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1231
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.2968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0712
 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):  0.0118 Pa (8.86E-005 mm Hg)
  Log Koa (Koawin est  ): 5.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  7.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00909 
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  5.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8489 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+004  hours   (729.5 days)
    Half-Life from Model Lake : 1.911E+005  hours   (7964 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.117           0.894        1000       
   Water     46.8            360          1000       
   Soil      53              720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 358 hr

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