ChemSpider 2D Image | Methyl 3-hydroxy-2-methyl-3,4-bis(4-nitrophenyl)-4-oxobutanoate | C18H16N2O8

Methyl 3-hydroxy-2-methyl-3,4-bis(4-nitrophenyl)-4-oxobutanoate

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID3402542

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

3-Hydroxy-2-méthyl-3,4-bis(4-nitrophényl)-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-hydroxy-α-methyl-4-nitro-β-(4-nitrophenyl)-γ-oxo-, methyl ester [ACD/Index Name]
Methyl 3-hydroxy-2-methyl-3,4-bis(4-nitrophenyl)-4-oxobutanoate [ACD/IUPAC Name]
Methyl-3-hydroxy-2-methyl-3,4-bis(4-nitrophenyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
85291-33-4 [RN]
AC1N5ADI
AGN-PC-0L6Y4Y
LEFLLJXTOHSKHW-UHFFFAOYSA-N
MCULE-8331626097
methyl 3-hydroxy-3,4-bis{4-nitrophenyl}-2-methyl-4-oxobutanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-650/41069192 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 601.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 317.5±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.89
    ACD/KOC (pH 5.5): 611.95
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.78
    ACD/KOC (pH 7.4): 610.71
    Polar Surface Area: 155 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 273.6±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-013  (Modified Grain method)
    Subcooled liquid VP: 5.97E-011 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):  35.8
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.008E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0503
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   3.1240  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2734
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2348
 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):  7.96E-009 Pa (5.97E-011 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  377 
       Octanol/air (Koa) model:  57.8 
   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 =   3.5625 E-12 cm3/molecule-sec
      Half-Life =     3.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  182.5
      Log Koc:  2.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.085 (BCF = 0.8231)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+011  hours   (5.957E+009 days)
    Half-Life from Model Lake :  1.56E+012  hours   (6.499E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00132         72           1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr

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