ChemSpider 2D Image | MFCD00596510 | C17H12O6

MFCD00596510

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID4542487

More details:






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

137988-05-7 [RN]
4-(7-HYDROXY-4-OXO-4H-CHROMEN-3-YLOXY)-BENZOIC ACID METHYL ESTER
4-[(7-Hydroxy-4-oxo-4H-chromén-3-yl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(7-hydroxy-4-oxo-4H-1-benzopyran-3-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(7-hydroxy-4-oxo-4H-chromen-3-yl)oxy]benzoat [German] [ACD/IUPAC Name]
MFCD00596510
AC1NTAZZ
AC1Q43HG
Benzoic acid, 4-((7-hydroxy-4-oxo-4H-1-benzopyran-3-yl)oxy)-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5448677 [DBID]
EU-0006036 [DBID]
IFLab1_003182 [DBID]
ZINC00189790 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 495.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 184.9±22.2 °C
Index of Refraction: 1.641
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.09
ACD/KOC (pH 5.5): 1020.77
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 19.56
ACD/KOC (pH 7.4): 173.51
Polar Surface Area: 82 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 220.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  355.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.28 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1595
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7634
   Biowin6 (MITI Non-Linear Model):   0.6927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2317
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  11.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7726 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  469.8
      Log Koc:  2.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.305 (BCF = 2.021)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.898E+009  hours   (3.291E+008 days)
    Half-Life from Model Lake : 8.616E+010  hours   (3.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       2.37e-005       0.945        1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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