ChemSpider 2D Image | Diethyl ({[4-(benzyloxy)phenyl]amino}methylene)malonate | C21H23NO5

Diethyl ({[4-(benzyloxy)phenyl]amino}methylene)malonate

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID1695504

More details:






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

({[4-(Benzyloxy)phényl]amino}méthylène)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl ({[4-(benzyloxy)phenyl]amino}methylene)malonate [ACD/IUPAC Name]
Diethyl-({[4-(benzyloxy)phenyl]amino}methylen)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[[4-(phenylmethoxy)phenyl]amino]methylene]-, diethyl ester [ACD/Index Name]
2-[(4-Benzyloxy-phenylamino)-methylene]-malonic acid diethyl ester
35957-44-9 [RN]
6093-78-3 [RN]
diethyl ({[4-(benzyloxy)phenyl]amino}methylidene)propanedioate
diethyl 2-(((4-(benzyloxy)phenyl)amino)methylene)malonate
diethyl 2-({[4-(phenylmethoxy)phenyl]amino}methylene)propane-1,3-dioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0045297.P001 [DBID]
CBMicro_045423 [DBID]
ZINC02950097 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.7±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.71
ACD/KOC (pH 5.5): 3092.37
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 527.71
ACD/KOC (pH 7.4): 3092.37
Polar Surface Area: 74 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 309.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-008  (Modified Grain method)
    Subcooled liquid VP: 6.61E-007 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):  2.645
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.913E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9463
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.2197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2513
 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):  8.81E-005 Pa (6.61E-007 mm Hg)
  Log Koa (Koawin est  ): 15.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.551 
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1524 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.246 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.641 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2787
      Log Koc:  3.445 

 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 = 2.232 (BCF = 170.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.154E+009  hours   (3.398E+008 days)
    Half-Life from Model Lake : 8.896E+010  hours   (3.707E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.45e-006       4.37         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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