ChemSpider 2D Image | Methyl 2-(3-nitrobenzylidene)acetoacetate | C12H11NO5

Methyl 2-(3-nitrobenzylidene)acetoacetate

  • Molecular FormulaC12H11NO5
  • Average mass249.219 Da
  • Monoisotopic mass249.063721 Da
  • ChemSpider ID4576350

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Nitrobenzylidène)-3-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[(3-nitrophenyl)methylene]-3-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(3-nitrobenzylidene)-3-oxobutanoate [ACD/IUPAC Name]
Methyl 2-(3-nitrobenzylidene)acetoacetate
Methyl-(2E)-2-(3-nitrobenzyliden)-3-oxobutanoat [German] [ACD/IUPAC Name]
[39562-17-9] [RN]
118431-03-1 [RN]
2-(3-NITROBENZYLIDENE)ACETOACETIC ACID METHYL ESTER
2-(3-nitrobenzylidene)acetoaceticacidmethylester
39512-17-9 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC04743434 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 171.8±27.1 °C
Index of Refraction: 1.583
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.09
ACD/KOC (pH 5.5): 287.39
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.09
ACD/KOC (pH 7.4): 287.39
Polar Surface Area: 89 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 192.2±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-006  (Modified Grain method)
    Subcooled liquid VP: 7.21E-005 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):  560
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.45 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 :   6.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -9.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5049
   Biowin2 (Non-Linear Model)     :   0.6428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2845
   Biowin6 (MITI Non-Linear Model):   0.0375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2124
 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):  0.00961 Pa (7.21E-005 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0244 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9222 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.597 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): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.92
      Log Koc:  1.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.418 (BCF = 2.618)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+008  hours   (5.565E+006 days)
    Half-Life from Model Lake : 1.457E+009  hours   (6.071E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       8.16e-005       3.18         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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