ChemSpider 2D Image | (4R)-4-(4-Methoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione | C19H14O5

(4R)-4-(4-Methoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione

  • Molecular FormulaC19H14O5
  • Average mass322.311 Da
  • Monoisotopic mass322.084137 Da
  • ChemSpider ID1241280

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-(4-Methoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromen-2,5-dion [German] [ACD/IUPAC Name]
(4R)-4-(4-Methoxyphenyl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromene-2,5-dione [ACD/IUPAC Name]
(4R)-4-(4-Méthoxyphényl)-3,4-dihydro-2H,5H-pyrano[3,2-c]chromène-2,5-dione [French] [ACD/IUPAC Name]
2H,5H-Pyrano[3,2-c][1]benzopyran-2,5-dione, 3,4-dihydro-4-(4-methoxyphenyl)-, (4R)- [ACD/Index Name]

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

ZINC01427548 [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: 562.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 250.6±30.2 °C
Index of Refraction: 1.649
Molar Refractivity: 84.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.33
ACD/KOC (pH 5.5): 3575.40
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.33
ACD/KOC (pH 7.4): 3575.40
Polar Surface Area: 62 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 232.3±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  119.5
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -7.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1290
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8492  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7121
   Biowin6 (MITI Non-Linear Model):   0.7141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3134
 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):  1.96E-006 Pa (1.47E-008 mm Hg)
  Log Koa (Koawin est  ): 9.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53 
       Octanol/air (Koa) model:  0.0022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8399 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3691
      Log Koc:  3.567 

 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 = 0.996 (BCF = 9.898)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+006  hours   (1.011E+005 days)
    Half-Life from Model Lake : 2.648E+007  hours   (1.103E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0533          1.3          1000       
   Water     25.2            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 978 hr

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