ChemSpider 2D Image | 4-Propyl-7-[(2,3,5,6-tetramethylbenzyl)oxy]-2H-chromen-2-one | C23H26O3

4-Propyl-7-[(2,3,5,6-tetramethylbenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC23H26O3
  • Average mass350.451 Da
  • Monoisotopic mass350.188202 Da
  • ChemSpider ID1747179

More details:






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

2H-1-Benzopyran-2-one, 4-propyl-7-[(2,3,5,6-tetramethylphenyl)methoxy]- [ACD/Index Name]
4-Propyl-7-[(2,3,5,6-tetramethylbenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Propyl-7-[(2,3,5,6-tetramethylbenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Propyl-7-[(2,3,5,6-tétraméthylbenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
380322-85-0 [RN]
4-Propyl-7-(2,3,5,6-tetramethyl-benzyloxy)-chromen-2-one
4-propyl-7-[(2,3,5,6-tetramethylphenyl)methoxy]chromen-2-one
c23h26o3
MFCD02724486

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

ZINC03220009 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 226.9±24.7 °C
Index of Refraction: 1.567
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29264.01
ACD/KOC (pH 5.5): 54775.51
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29264.01
ACD/KOC (pH 7.4): 54775.51
Polar Surface Area: 36 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 319.0±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 7.92E-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):  0.08946
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029809 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 :   7.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.546E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -3.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6262
   Biowin2 (Non-Linear Model)     :   0.7292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2571
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1609
 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):  1.06E-005 Pa (7.92E-008 mm Hg)
  Log Koa (Koawin est  ): 9.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.000364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.0283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.0432 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.839 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.673E+004
      Log Koc:  4.427 

 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 = 3.662 (BCF = 4590)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.3  hours   (6.136 days)
    Half-Life from Model Lake :       1764  hours   (73.48 days)

 Removal In Wastewater Treatment:
    Total removal:              90.00  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.22  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0153          0.667        1000       
   Water     5.94            900          1000       
   Soil      43.1            1.8e+003     1000       
   Sediment  51              8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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