ChemSpider 2D Image | 2-[(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoic acid | C18H20O5

2-[(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoic acid

  • Molecular FormulaC18H20O5
  • Average mass316.348 Da
  • Monoisotopic mass316.131073 Da
  • ChemSpider ID2168582

More details:






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

2-[(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propanoic acid [ACD/IUPAC Name]
2-[(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]propansäure [German] [ACD/IUPAC Name]
Acide 2-[(2-éthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(2-ethyl-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]- [ACD/Index Name]
2-({4-ethyl-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraen-5-yl}oxy)propanoic acid
2-(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-propionic acid
2-(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yloxy)propanoic acid
2-[(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoic acid
2-[(2-ETHYL-6-OXO-7,8,9,10-TETRAHYDROBENZO[C]ISOCHROMEN-3-YL)OXY]PROPANOIC ACID
MFCD02222031

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

BAS 03150490 [DBID]
ChemDiv1_024564 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 192.8±23.6 °C
Index of Refraction: 1.592
Molar Refractivity: 82.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 13.58
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 245.1±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-010  (Modified Grain method)
    Subcooled liquid VP: 7.42E-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):  10.84
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0304
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0144  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4809
   Biowin6 (MITI Non-Linear Model):   0.3312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2550
 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):  9.89E-006 Pa (7.42E-008 mm Hg)
  Log Koa (Koawin est  ): 12.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1905 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.2
      Log Koc:  2.596 

 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: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+007  hours   (5.404E+005 days)
    Half-Life from Model Lake : 1.415E+008  hours   (5.895E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00234         0.0254       1000       
   Water     23.2            360          1000       
   Soil      74.2            720          1000       
   Sediment  2.54            3.24e+003    0          
     Persistence Time: 491 hr




                    

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