ChemSpider 2D Image | 2-tert-Butyl-5-{[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-2-methyl-1,3-dioxane-4,6-dione | C20H18ClNO7

2-tert-Butyl-5-{[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-2-methyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC20H18ClNO7
  • Average mass419.812 Da
  • Monoisotopic mass419.077179 Da
  • ChemSpider ID2504472

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dioxane-4,6-dione, 5-[[5-(2-chloro-5-nitrophenyl)-2-furanyl]methylene]-2-(1,1-dimethylethyl)-2-methyl- [ACD/Index Name]
2-tert-Butyl-5-{[5-(2-chloro-5-nitrophenyl)-2-furyl]methylene}-2-methyl-1,3-dioxane-4,6-dione
5-{[5-(2-Chlor-5-nitrophenyl)-2-furyl]methylen}-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-{[5-(2-Chloro-5-nitrophenyl)-2-furyl]methylene}-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-{[5-(2-Chloro-5-nitrophényl)-2-furyl]méthylène}-2-méthyl-2-(2-méthyl-2-propanyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2-(tert-butyl)-5-((5-(2-chloro-5-nitrophenyl)furan-2-yl)methylene)-2-methyl-1,3-dioxane-4,6-dione
2-tert-Butyl-5-[5-(2-chloro-5-nitro-phenyl)-furan-2-ylmethylene]-2-methyl-[1,3]dioxane-4,6-dione
2-tert-butyl-5-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-2-methyl-1,3-dioxane-4,6-dione
737778-43-7 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.4±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 620.69
    ACD/KOC (pH 5.5): 3473.28
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 620.69
    ACD/KOC (pH 7.4): 3473.28
    Polar Surface Area: 112 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 305.9±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) =  9.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  4.141e-006
       log Kow used: 9.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.78  (KowWin est)
  Log Kaw used:  -10.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0407
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7514  (months      )
   Biowin4 (Primary Survey Model) :   3.1194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9740
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  1.91E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1469 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.781 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.191E+004
      Log Koc:  4.504 

 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 = 0.996 (BCF = 9.9)
       log Kow used: 9.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+008  hours   (2.631E+007 days)
    Half-Life from Model Lake : 6.888E+009  hours   (2.87E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0149          3.9          1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.2            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.52e+003 hr

    Click to predict properties on the Chemicalize site


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