Found 473 results

Search term: MF = 'C_{22}H_{22}O_{3}'
ChemSpider 2D Image | MFCD02058703 | C22H22O3

MFCD02058703

  • Molecular FormulaC22H22O3
  • Average mass334.408 Da
  • Monoisotopic mass334.156891 Da
  • ChemSpider ID747200

More details:

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

2H-1-Benzopyran-2-one, 4,8-dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-3-(phenylmethyl)- [ACD/Index Name]
3-BENZYL-4,8-DIMETHYL-7-((2-METHYL-2-PROPENYL)OXY)-2H-CHROMEN-2-ONE
3-Benzyl-4,8-dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Benzyl-4,8-dimethyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Benzyl-4,8-diméthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-benzyl-4,8-dimethyl-7-[(2-methyl-2-propenyl)oxy]-2H-chromen-2-one
MFCD02058703
374764-71-3 [RN]
3-Benzyl-4,8-dimethyl-7-(2-methyl-allyloxy)-chromen-2-one
3-benzyl-4,8-dimethyl-7-(2-methylprop-2-enoxy)chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00408773 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 216.5±24.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.84
    ACD/BCF (pH 5.5): 16123.29
    ACD/KOC (pH 5.5): 35750.55
    ACD/LogD (pH 7.4): 5.84
    ACD/BCF (pH 7.4): 16123.29
    ACD/KOC (pH 7.4): 35750.55
    Polar Surface Area: 36 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 296.1±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.02981
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0076891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -5.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0376
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3444 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+005
      Log Koc:  5.036 

 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 = 4.179 (BCF = 1.51e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5789  hours   (241.2 days)
    Half-Life from Model Lake : 6.331E+004  hours   (2638 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00459         0.265        1000       
   Water     2.99            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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