Found 12 results

Search term: MF = 'C_{22}H_{12}O_{5}'
ChemSpider 2D Image | 7-Hydroxy-9-(2-oxo-2H-chromen-3-yl)-6H-benzo[c]chromen-6-one | C22H12O5

7-Hydroxy-9-(2-oxo-2H-chromen-3-yl)-6H-benzo[c]chromen-6-one

  • Molecular FormulaC22H12O5
  • Average mass356.328 Da
  • Monoisotopic mass356.068481 Da
  • ChemSpider ID4627230

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 7-hydroxy-9-(2-oxo-2H-1-benzopyran-3-yl)- [ACD/Index Name]
7-Hydroxy-9-(2-oxo-2H-chromen-3-yl)-6H-benzo[c]chromen-6-on [German] [ACD/IUPAC Name]
7-Hydroxy-9-(2-oxo-2H-chromen-3-yl)-6H-benzo[c]chromen-6-one [ACD/IUPAC Name]
7-Hydroxy-9-(2-oxo-2H-chromén-3-yl)-6H-benzo[c]chromén-6-one [French] [ACD/IUPAC Name]
3-{7-hydroxy-6-oxo-6H-benzo[c]chromen-9-yl}-2H-chromen-2-one
675843-61-5 [RN]
7-HYDROXY-9-(2-OXOCHROMEN-3-YL)BENZO[C]CHROMEN-6-ONE

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

ZINC02690022 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 651.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 239.8±25.0 °C
Index of Refraction: 1.718
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6586.03
ACD/KOC (pH 5.5): 18818.16
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5292.42
ACD/KOC (pH 7.4): 15121.97
Polar Surface Area: 73 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 241.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 6.13E-012 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):  0.5863
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.081461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4921
   Biowin6 (MITI Non-Linear Model):   0.2404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2327
 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):  8.17E-010 Pa (6.13E-012 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+003 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5540 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.52E+004
      Log Koc:  4.979 

 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 = 2.416 (BCF = 260.5)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+007  hours   (1.362E+006 days)
    Half-Life from Model Lake : 3.567E+008  hours   (1.486E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0328          0.803        1000       
   Water     16.7            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  4.42            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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