ChemSpider 2D Image | 2-({6-OXOBENZO[C]CHROMEN-3-YL}OXY)PROPANOIC ACID | C16H12O5

2-({6-OXOBENZO[C]CHROMEN-3-YL}OXY)PROPANOIC ACID

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID2052421

More details:

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

2-({6-OXO-6H-BENZO[C]CHROMEN-3-YL}OXY)PROPANOIC ACID
2-({6-OXOBENZO[C]CHROMEN-3-YL}OXY)PROPANOIC ACID
2-[(6-Oxo-6H-benzo[c]chromen-3-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(6-Oxo-6H-benzo[c]chromen-3-yl)oxy]propansäure [German] [ACD/IUPAC Name]
303016-29-7 [RN]
Acide 2-[(6-oxo-6H-benzo[c]chromén-3-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
[303016-29-7] [RN]
2-((6-Oxo-6H-benzo[c]chromen-3-yl)oxy)propanoic acid
2-(6-Oxo-6H-benzo[c]chromen-3-yloxy)-propionic acid
More...

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

BAS 00872371 [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: 503.8±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 192.2±18.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 7.30
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 205.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  95.34
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.904E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -9.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9910
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5938
   Biowin6 (MITI Non-Linear Model):   0.4958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4593
 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):  1.15E-005 Pa (8.65E-008 mm Hg)
  Log Koa (Koawin est  ): 10.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.0178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.588 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4945 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.6
      Log Koc:  2.269 

 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: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+007  hours   (2.223E+006 days)
    Half-Life from Model Lake : 5.821E+008  hours   (2.425E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00536         9.01         1000       
   Water     26              360          1000       
   Soil      73.9            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 677 hr

    Click to predict properties on the Chemicalize site


    Advertisement