ChemSpider 2D Image | 2-(4-METHYL-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-PROPIONIC ACID | C17H18O5

2-(4-METHYL-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-PROPIONIC ACID

  • Molecular FormulaC17H18O5
  • Average mass302.322 Da
  • Monoisotopic mass302.115417 Da
  • ChemSpider ID2052420

More details:

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

2-((4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy)propanoic acid
2-(4-METHYL-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YLOXY)-PROPIONIC ACID
2-[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(4-Methyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propansäure [German] [ACD/IUPAC Name]
304896-80-8 [RN]
Acide 2-[(4-méthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
MFCD01827113 [MDL number]
Propanoic acid, 2-[(7,8,9,10-tetrahydro-4-methyl-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
(2R)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid
2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 516.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 191.8±23.6 °C
Index of Refraction: 1.600
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.33
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 228.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-009  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  34.42
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0371
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6194
   Biowin6 (MITI Non-Linear Model):   0.5286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0846
 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):  1.93E-005 Pa (1.45E-007 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.3825 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.854 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): 0.887 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.3
      Log Koc:  2.319 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+007  hours   (7.011E+005 days)
    Half-Life from Model Lake : 1.836E+008  hours   (7.649E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00207         0.0254       1000       
   Water     22.9            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.901           3.24e+003    0          
     Persistence Time: 508 hr

Click to predict properties on the Chemicalize site


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