ChemSpider 2D Image | 2-Methoxyethyl (2E)-2-(3-chloro-4-isopropoxy-5-methoxybenzylidene)-3-oxobutanoate | C18H23ClO6

2-Methoxyethyl (2E)-2-(3-chloro-4-isopropoxy-5-methoxybenzylidene)-3-oxobutanoate

  • Molecular FormulaC18H23ClO6
  • Average mass370.825 Da
  • Monoisotopic mass370.118317 Da
  • ChemSpider ID7151410

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Chloro-4-isopropoxy-5-méthoxybenzylidène)-3-oxobutanoate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl (2E)-2-(3-chloro-4-isopropoxy-5-methoxybenzylidene)-3-oxobutanoate [ACD/IUPAC Name]
2-Methoxyethyl-(2E)-2-(3-chlor-4-isopropoxy-5-methoxybenzyliden)-3-oxobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-[[3-chloro-5-methoxy-4-(1-methylethoxy)phenyl]methylene]-3-oxo-, 2-methoxyethyl ester, (2E)- [ACD/Index Name]

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

ZINC07744747 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.5±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: 171.4±27.7 °C
Index of Refraction: 1.527
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.80
ACD/KOC (pH 5.5): 1219.36
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.80
ACD/KOC (pH 7.4): 1219.36
Polar Surface Area: 71 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 313.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  30.26
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.271 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4861
   Biowin2 (Non-Linear Model)     :   0.6037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1659  (months      )
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5413
   Biowin6 (MITI Non-Linear Model):   0.1891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4636
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4513 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.3
      Log Koc:  1.787 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.270 (BCF = 18.61)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.02E+009  hours   (3.758E+008 days)
    Half-Life from Model Lake :  9.84E+010  hours   (4.1E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       1.01e-006       2.23         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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