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ChemSpider 2D Image | Diethyl (4-nitrobenzyl)malonate | C14H17NO6

Diethyl (4-nitrobenzyl)malonate

  • Molecular FormulaC14H17NO6
  • Average mass295.288 Da
  • Monoisotopic mass295.105591 Da
  • ChemSpider ID309390

More details:






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

(4-Nitrobenzyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (4-nitrobenzyl)malonate [ACD/IUPAC Name]
Diethyl-(4-nitrobenzyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(4-nitrophenyl)methyl]-, diethyl ester [ACD/Index Name]
(p-Nitrobenzyl)malonic acid diethyl ester
7598-70-1 [RN]
Diethyl (4-nitrobenzyl)malonateDiethyl (p-nitrobenzyl)malonateDiethyl 2-(4-nitrobenzyl)malonate
Diethyl (p-nitrobenzyl)malonate
Diethyl 2-(4-nitrobenzyl)malonate
DIETHYL 2-[(4-NITROPHENYL)METHYL]PROPANEDIOATE
More...

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

NSC407958 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 405.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 162.3±26.5 °C
Index of Refraction: 1.525
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.07
ACD/KOC (pH 5.5): 713.89
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.07
ACD/KOC (pH 7.4): 713.87
Polar Surface Area: 98 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 240.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  20.04
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7050
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3597
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1892
 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):  0.00836 Pa (6.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0279 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3070 E-12 cm3/molecule-sec
      Half-Life =     2.015 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.8
      Log Koc:  2.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.486 (BCF = 30.62)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.235E+006  hours   (1.348E+005 days)
    Half-Life from Model Lake : 3.529E+007  hours   (1.47E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00246         48.4         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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