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ChemSpider 2D Image | (6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-ACETIC ACID | C15H14O5

(6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-ACETIC ACID

  • Molecular FormulaC15H14O5
  • Average mass274.269 Da
  • Monoisotopic mass274.084137 Da
  • ChemSpider ID1554545

More details:






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

(6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-ACETIC ACID
[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetic acid [ACD/IUPAC Name]
[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
Acide [(6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]acétique [French] [ACD/IUPAC Name]
MFCD01547660 [MDL number]
({6-OXO-7H,8H,9H,10H-CYCLOHEXA[C]CHROMEN-3-YL}OXY)ACETIC ACID
(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetic acid
[(6-Oxo-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran-3-yl)oxy]acetic acid
[325737-63-1]
More...

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

BIM-0033108.P001 [DBID]
CBMicro_033164 [DBID]
EU-0039218 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 519.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 200.1±23.6 °C
Index of Refraction: 1.621
Molar Refractivity: 69.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.39
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 196.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.68E-007 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):  333.3
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.829E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9958
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7693
   Biowin6 (MITI Non-Linear Model):   0.7768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  4.91E-005 Pa (3.68E-007 mm Hg)
  Log Koa (Koawin est  ): 11.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0611 
       Octanol/air (Koa) model:  0.043 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7675 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.63
      Log Koc:  1.873 

 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: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.348E+007  hours   (9.782E+005 days)
    Half-Life from Model Lake : 2.561E+008  hours   (1.067E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00144         0.0255       1000       
   Water     23.4            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 551 hr




                    

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