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Search term: XZWGMKAUYXISLI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-Ethyl-7-methoxy-8-methyl-2H-chromen-2-one | C13H14O3

4-Ethyl-7-methoxy-8-methyl-2H-chromen-2-one

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID651219

More details:






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

2H-1-Benzopyran-2-one, 4-ethyl-7-methoxy-8-methyl- [ACD/Index Name]
4-Ethyl-7-methoxy-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Ethyl-7-methoxy-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-Éthyl-7-méthoxy-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
428824-37-7 [RN]
4-ethyl-7-methoxy-8-methylchromen-2-one
4-Ethyl-7-methoxy-8-methyl-chromen-2-one
Benzoic acid, 4-(aminomethyl)- (9CI)

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

ChemDiv3_002590 [DBID]
UNM000000611101 [DBID]
ZINC00186413 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 149.1±22.5 °C
Index of Refraction: 1.541
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.92
ACD/KOC (pH 5.5): 1006.02
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.92
ACD/KOC (pH 7.4): 1006.02
Polar Surface Area: 36 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 192.9±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    Subcooled liquid VP: 9.72E-005 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):  67.74
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.967 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.681E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -4.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7161
   Biowin6 (MITI Non-Linear Model):   0.7385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4166
 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):  0.013 Pa (9.72E-005 mm Hg)
  Log Koa (Koawin est  ): 7.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  9.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00829 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.000769 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0418 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.8
      Log Koc:  2.749 

 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 = 1.748 (BCF = 55.99)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      917.8  hours   (38.24 days)
    Half-Life from Model Lake : 1.014E+004  hours   (422.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.59  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0638          1.38         1000       
   Water     18.9            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.648           8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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