ChemSpider 2D Image | Dimethyl (4-methoxybenzylidene)malonate | C13H14O5

Dimethyl (4-methoxybenzylidene)malonate

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID90787

More details:

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

(4-Méthoxybenzylidène)malonate de diméthyle [French] [ACD/IUPAC Name]
1,3-Dimethyl 2-[(4-methoxyphenyl)methylene]propanedioate
231-185-8 [EINECS]
7443-25-6 [RN]
Dimethyl (4-methoxybenzylidene)malonate [ACD/IUPAC Name]
dimethyl (p-methoxybenzylidene)malonate
Dimethyl 4-methoxy benzylidene malonate
Dimethyl-(4-methoxybenzyliden)malonat [German] [ACD/IUPAC Name]
Malonic acid, (p-methoxybenzylidene)-, dimethyl ester
Malonic acid, (p-methoxybenzylidene)-, dimethyl ester (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VXO4D73WEH [DBID]
NSC 306435 [DBID]
NSC306435 [DBID]
UNII:VXO4D73WEH [DBID]
UNII-VXO4D73WEH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 145.9±23.8 °C
Index of Refraction: 1.540
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.81
ACD/KOC (pH 5.5): 537.68
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.81
ACD/KOC (pH 7.4): 537.68
Polar Surface Area: 62 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 210.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000984  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  431.4
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.511E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -7.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1087
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8684  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8906
   Biowin6 (MITI Non-Linear Model):   0.8893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6638
 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):  0.131 Pa (0.000984 mm Hg)
  Log Koa (Koawin est  ): 9.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000825 
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1272 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.995 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): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.97
      Log Koc:  1.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.867 (BCF = 7.357)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.524E+006  hours   (1.052E+005 days)
    Half-Life from Model Lake : 2.753E+007  hours   (1.147E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.00694         4.96         1000       
   Water     22.6            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.0824          3.24e+003    0          
     Persistence Time: 707 hr

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