Found 924 results

Search term: MF = 'C_{21}H_{22}O_{5}'

ChemSpider 2D Image | 9-(3-Ethoxy-4-hydroxy-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione | C21H22O5

9-(3-Ethoxy-4-hydroxy-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID868392

More details:






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

1H-Xanthene-1,8(2H)-dione, 9-(3-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro- [ACD/Index Name]
9-(3-Ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthen-1,8(2H)-dion [German] [ACD/IUPAC Name]
9-(3-Ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione [ACD/IUPAC Name]
9-(3-Éthoxy-4-hydroxyphényl)-3,4,5,6,7,9-hexahydro-1H-xanthène-1,8(2H)-dione [French] [ACD/IUPAC Name]
9-(3-Ethoxy-4-hydroxy-phenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
313984-41-7 [RN]
9-(3-ethoxy-4-hydroxyphenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
AC1LJQDY
AGN-PC-0JZ8YV
HMS589O08
More...

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

AG-690/37024014 [DBID]
BAS 00549692 [DBID]
ChemDiv1_001020 [DBID]
EU-0068661 [DBID]
ZINC00662884 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 206.6±23.6 °C
Index of Refraction: 1.620
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.38
ACD/KOC (pH 5.5): 550.82
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.20
ACD/KOC (pH 7.4): 548.66
Polar Surface Area: 73 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 268.4±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):  504.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-009 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):  6.736
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5475
   Biowin2 (Non-Linear Model)     :   0.0675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.1366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0875
 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):  3.53E-007 Pa (2.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49 
       Octanol/air (Koa) model:  5.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.3571 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.7
      Log Koc:  2.918 

 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 = 1.948 (BCF = 88.74)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.567E+011  hours   (1.486E+010 days)
    Half-Life from Model Lake : 3.891E+012  hours   (1.621E+011 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       1.09e-005       0.654        1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement