Found 816 results

Search term: MF = 'C_{20}H_{26}O_{5}'

ChemSpider 2D Image | Ethyl 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate | C20H26O5

Ethyl 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

  • Molecular FormulaC20H26O5
  • Average mass346.417 Da
  • Monoisotopic mass346.178009 Da
  • ChemSpider ID1383476

More details:






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

2H-1-Benzopyran-3-propanoic acid, 7-butoxy-4,8-dimethyl-2-oxo-, ethyl ester [ACD/Index Name]
3-(7-Butoxy-4,8-diméthyl-2-oxo-2H-chromén-3-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate [ACD/IUPAC Name]
Ethyl-3-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoat [German] [ACD/IUPAC Name]
3-(7-Butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-propionic acid ethyl ester
708246-73-5 [RN]
AC1LXBUK
AGN-PC-0K8U1Z
AKOS016390271
ethyl 3-(7-butoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
More...

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

ZINC02092372 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 484.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 211.1±28.8 °C
Index of Refraction: 1.517
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3165.23
ACD/KOC (pH 5.5): 11147.70
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3165.23
ACD/KOC (pH 7.4): 11147.70
Polar Surface Area: 62 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 313.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.2217
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -6.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2260
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8794  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9198
   Biowin6 (MITI Non-Linear Model):   0.8724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3947
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.8434 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5465
      Log Koc:  3.738 

 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 = 3.328 (BCF = 2130)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.998E+004  hours   (4166 days)
    Half-Life from Model Lake : 1.091E+006  hours   (4.545E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.0206          0.283        1000       
   Water     15.6            360          1000       
   Soil      55.5            720          1000       
   Sediment  28.9            3.24e+003    0          
     Persistence Time: 639 hr




                    

Click to predict properties on the Chemicalize site






Advertisement