ChemSpider 2D Image | 4-(3,4,6-Trimethoxy-2-methylphenyl)-3-butyn-2-one | C14H16O4

4-(3,4,6-Trimethoxy-2-methylphenyl)-3-butyn-2-one

  • Molecular FormulaC14H16O4
  • Average mass248.274 Da
  • Monoisotopic mass248.104858 Da
  • ChemSpider ID20568908

More details:






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

3-Butyn-2-one, 4-(3,4,6-trimethoxy-2-methylphenyl)- [ACD/Index Name]
4-(3,4,6-Trimethoxy-2-methylphenyl)-3-butin-2-on [German] [ACD/IUPAC Name]
4-(3,4,6-Trimethoxy-2-methylphenyl)-3-butyn-2-one [ACD/IUPAC Name]
4-(3,4,6-Triméthoxy-2-méthylphényl)-3-butyn-2-one [French] [ACD/IUPAC Name]
4-(3,4,6-trimethoxy-2-methylphenyl)but-3-yn-2-one
antrocamphin B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 400.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 177.9±28.8 °C
Index of Refraction: 1.526
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.79
ACD/KOC (pH 5.5): 587.04
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.79
ACD/KOC (pH 7.4): 587.04
Polar Surface Area: 45 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 218.7±5.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  1213
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0866
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7283
   Biowin6 (MITI Non-Linear Model):   0.6603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1927
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 9.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0268 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097200 E-17 cm3/molecule-sec
      Half-Life =    11.790 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.3
      Log Koc:  2.633 

 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 = 0.472 (BCF = 2.963)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.952E+006  hours   (2.48E+005 days)
    Half-Life from Model Lake : 6.493E+007  hours   (2.705E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00174         1.13         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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