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Search term: MF = 'C_{21}H_{22}O_{5}'

ChemSpider 2D Image | Diethyl [4-(benzyloxy)benzylidene]malonate | C21H22O5

Diethyl [4-(benzyloxy)benzylidene]malonate

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID13668886

More details:






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

[4-(Benzyloxy)benzylidène]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [4-(benzyloxy)benzylidene]malonate [ACD/IUPAC Name]
Diethyl 2-[4-(benzyloxy)benzylidene]malonate
Diethyl-[4-(benzyloxy)benzyliden]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[4-(phenylmethoxy)phenyl]methylene]-, diethyl ester [ACD/Index Name]
[53361-40-3]
1,3-DIETHYL 2-{[4-(BENZYLOXY)PHENYL]METHYLIDENE}PROPANEDIOATE
53361-40-3 [RN]
Diethyl {[4-(benzyloxy)phenyl]methylidene}propanedioate
Diethyl 2-(4-(benzyloxy)benzylidene)malonate
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 202.3±26.0 °C
Index of Refraction: 1.570
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1669.78
ACD/KOC (pH 5.5): 7053.05
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1669.78
ACD/KOC (pH 7.4): 7053.05
Polar Surface Area: 62 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 304.4±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-007  (Modified Grain method)
    Subcooled liquid VP: 2.27E-006 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):  0.5377
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -8.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1872
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6646
   Biowin6 (MITI Non-Linear Model):   0.5969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5291
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7282 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.870 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): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.204E+004
      Log Koc:  4.080 

 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 = 2.938 (BCF = 867)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.112E+007  hours   (8.798E+005 days)
    Half-Life from Model Lake : 2.303E+008  hours   (9.598E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000472        3.99         1000       
   Water     9.34            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  11.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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