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ChemSpider 2D Image | Diethyl (4-methylbenzylidene)malonate | C15H18O4

Diethyl (4-methylbenzylidene)malonate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID556613

More details:

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

(4-Méthylbenzylidène)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl (4-methylbenzylidene)malonate [ACD/IUPAC Name]
Diethyl-(4-methylbenzyliden)malonat [German] [ACD/IUPAC Name]
propanedioic acid, [(4-methylphenyl)methylene]-, diethyl ester
Propanedioic acid, 2-[(4-methylphenyl)methylene]-, diethyl ester [ACD/Index Name]
[14111-33-2] [RN]
1,3-DIETHYL 2-[(4-METHYLPHENYL)METHYLIDENE]PROPANEDIOATE
14111-33-2 [RN]
2-[(4-methylphenyl)methylidene]propanedioic acid diethyl ester
diethyl (p-methylbenzylidene)malonate
More...

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

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 158.9±22.1 °C
Index of Refraction: 1.535
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.80
ACD/KOC (pH 5.5): 1442.23
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.80
ACD/KOC (pH 7.4): 1442.23
Polar Surface Area: 53 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 236.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000492  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.4
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.935E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0257
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7994
   Biowin6 (MITI Non-Linear Model):   0.8263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2456
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0656 Pa (0.000492 mm Hg)
  Log Koa (Koawin est  ): 9.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-005 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8902 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.795 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
   Fraction sorbed to airborne particulates (phi): 0.00265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  680.9
      Log Koc:  2.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.982 (BCF = 95.97)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.837E+004  hours   (3265 days)
    Half-Life from Model Lake : 8.551E+005  hours   (3.563E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.156           6.67         1000       
   Water     18.3            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.778           3.24e+003    0          
     Persistence Time: 671 hr

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