ChemSpider 2D Image | Methyl 2'-(3-methoxy-3-oxo-1-propen-2-yl)-1,1':3',1''-terphenyl-5'-carboxylate | C24H20O4

Methyl 2'-(3-methoxy-3-oxo-1-propen-2-yl)-1,1':3',1''-terphenyl-5'-carboxylate

  • Molecular FormulaC24H20O4
  • Average mass372.413 Da
  • Monoisotopic mass372.136169 Da
  • ChemSpider ID9923781

More details:

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

[1,1':3',1''-Terphenyl]-2'-acetic acid, 5'-(methoxycarbonyl)-α-methylene-, methyl ester [ACD/Index Name]
2'-(3-Méthoxy-3-oxo-1-propén-2-yl)-1,1':3',1''-terphényl-5'-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2'-(3-methoxy-3-oxo-1-propen-2-yl)-1,1':3',1''-terphenyl-5'-carboxylate [ACD/IUPAC Name]
Methyl-2'-(3-methoxy-3-oxo-1-propen-2-yl)-1,1':3',1''-terphenyl-5'-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 562.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 288.2±28.5 °C
Index of Refraction: 1.581
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14954.50
ACD/KOC (pH 5.5): 33875.80
ACD/LogD (pH 7.4): 5.80
ACD/BCF (pH 7.4): 14954.50
ACD/KOC (pH 7.4): 33875.80
Polar Surface Area: 53 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 323.7±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 6.9E-008 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):  0.04525
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.433E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1748
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.1424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1648
 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):  9.2E-006 Pa (6.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4236 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.647E+005
      Log Koc:  5.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.439E-001  L/mol-sec
  Kb Half-Life at pH 8:      55.731  days   
  Kb Half-Life at pH 7:       1.526  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.808 (BCF = 6432)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.197E+006  hours   (2.999E+005 days)
    Half-Life from Model Lake : 7.851E+007  hours   (3.271E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00914         5.58         1000       
   Water     3.85            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  46.1            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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