ChemSpider 2D Image | 5-(3,3-Dimethyl-2-oxobutoxy)-3,4,7-trimethyl-2H-chromen-2-one | C18H22O4

5-(3,3-Dimethyl-2-oxobutoxy)-3,4,7-trimethyl-2H-chromen-2-one

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID1116673

More details:






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

2H-1-Benzopyran-2-one, 5-(3,3-dimethyl-2-oxobutoxy)-3,4,7-trimethyl- [ACD/Index Name]
5-(3,3-dimethyl-2-oxobutoxy)-3,4,7-trimethyl-1-benzopyran-2-one
5-(3,3-Dimethyl-2-oxobutoxy)-3,4,7-trimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
5-(3,3-Dimethyl-2-oxobutoxy)-3,4,7-trimethyl-2H-chromen-2-one [ACD/IUPAC Name]
5-(3,3-Diméthyl-2-oxobutoxy)-3,4,7-triméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
5-(2-keto-3,3-dimethyl-butoxy)-3,4,7-trimethyl-coumarin
5-(3,3-dimethyl-2-oxobutoxy)-3,4,7-trimethylchromen-2-one
5-(3,3-Dimethyl-2-oxo-butoxy)-3,4,7-trimethyl-chromen-2-one
C18H22O4
MFCD03713078

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

MLS000113401 [DBID]
SMR000109300 [DBID]
ZINC01165097 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 202.0±28.8 °C
Index of Refraction: 1.526
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.07
ACD/KOC (pH 5.5): 2472.53
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.07
ACD/KOC (pH 7.4): 2472.53
Polar Surface Area: 53 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 273.0±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 2.98E-006 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):  61.8
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  476.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -4.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2533
   Biowin2 (Non-Linear Model)     :   0.0567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4074
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5739
 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):  0.000397 Pa (2.98E-006 mm Hg)
  Log Koa (Koawin est  ): 7.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00755 
       Octanol/air (Koa) model:  2.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.214 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 325.7076 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.644 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.547501 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.255 Min
   Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.22
      Log Koc:  1.960 

 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 = 1.360 (BCF = 22.89)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1043  hours   (43.45 days)
    Half-Life from Model Lake : 1.152E+004  hours   (480.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.74  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0147          0.288        1000       
   Water     21.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.246           8.1e+003     0          
     Persistence Time: 960 hr




                    

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