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ChemSpider 2D Image | MFCD02220823 | C17H20O4

MFCD02220823

  • Molecular FormulaC17H20O4
  • Average mass288.338 Da
  • Monoisotopic mass288.136169 Da
  • ChemSpider ID747283

More details:






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

2H-1-Benzopyran-2-one, 7-(3,3-dimethyl-2-oxobutoxy)-4-ethyl- [ACD/Index Name]
7-(3,3-Dimethyl-2-oxobutoxy)-4-ethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(3,3-Dimethyl-2-oxobutoxy)-4-ethyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(3,3-Diméthyl-2-oxobutoxy)-4-éthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD02220823
7-(3,3-dimethyl-2-oxobutoxy)-4-ethylchromen-2-one
7-(3,3-Dimethyl-2-oxo-butoxy)-4-ethyl-chromen-2-one

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

BIM-0003145.P001 [DBID]
CBMicro_003024 [DBID]
ZINC00409121 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 193.1±28.8 °C
Index of Refraction: 1.528
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.83
ACD/KOC (pH 5.5): 952.47
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.83
ACD/KOC (pH 7.4): 952.47
Polar Surface Area: 53 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 256.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  244.3
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.23 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 :   5.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.519E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -4.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2600
   Biowin2 (Non-Linear Model)     :   0.0684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5101
   Biowin6 (MITI Non-Linear Model):   0.2357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5358
 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):  0.000681 Pa (5.11E-006 mm Hg)
  Log Koa (Koawin est  ): 6.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0044 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.137 
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.6820 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   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): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.17
      Log Koc:  1.800 

 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 = 0.895 (BCF = 7.851)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1881  hours   (78.38 days)
    Half-Life from Model Lake : 2.066E+004  hours   (861 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0471          0.769        1000       
   Water     29.8            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 815 hr




                    

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