ChemSpider 2D Image | MFCD01463018 | C19H20O8

MFCD01463018

  • Molecular FormulaC19H20O8
  • Average mass376.357 Da
  • Monoisotopic mass376.115814 Da
  • ChemSpider ID2752212

More details:

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

2,2'-[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1,3-diyl)bis(oxy)]dipropansäure [German] [ACD/IUPAC Name]
2,2'-[(6-Oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromene-1,3-diyl)bis(oxy)]dipropanoic acid [ACD/IUPAC Name]
2-{[1-(1-carboxyethoxy)-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl]oxy}propanoic acid
Acide 2,2'-[(6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromène-1,3-diyl)bis(oxy)]dipropanoïque [French] [ACD/IUPAC Name]
MFCD01463018
Propanoic acid, 2,2'-[(7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-1,3-diyl)bis(oxy)]bis- [ACD/Index Name]
(2S)-2-[[1-[(1R)-1-carboxyethoxy]-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoic acid
2-([1-(1-CARBOXYETHOXY)-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO[C]CHROMEN-3-YL]OXY)PROPANOIC ACID
2-[[1-(1-carboxyethoxy)-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl]oxy]propanoic acid
2-[3-(1-Carboxy-ethoxy)-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-yloxy]-propionic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 650.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 235.2±25.0 °C
    Index of Refraction: 1.610
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): -1.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 262.2±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.35E-010 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):  187.2
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.682E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1517
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1206  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4591  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6838
   Biowin6 (MITI Non-Linear Model):   0.5117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5758
 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):  5.8E-008 Pa (4.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.7 
       Octanol/air (Koa) model:  2.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 334.2493 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.040 Min
   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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  779.6
      Log Koc:  2.892 

 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: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+012  hours   (2.085E+011 days)
    Half-Life from Model Lake : 5.459E+013  hours   (2.274E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.45e-005       0.025        1000       
   Water     22.3            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.0832          3.24e+003    0          
     Persistence Time: 712 hr

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