ChemSpider 2D Image | Tetraethyl 2,2'-[1,4-naphthalenediylbis(methylene)]dimalonate | C26H32O8

Tetraethyl 2,2'-[1,4-naphthalenediylbis(methylene)]dimalonate

  • Molecular FormulaC26H32O8
  • Average mass472.527 Da
  • Monoisotopic mass472.209717 Da
  • ChemSpider ID205993

More details:

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

1,4-Naphthalenedipropanoic acid, α,α'-bis(ethoxycarbonyl)-, diethyl ester [ACD/Index Name]
2,2'-(1,4-Naphtalènediyldiméthylène)dimalonate de tétraéthyle [French] [ACD/IUPAC Name]
Tetraethyl 2,2'-[1,4-naphthalenediylbis(methylene)]dimalonate [ACD/IUPAC Name]
Tetraethyl-2,2'-(1,4-naphthalindiyldimethylen)dimalonat [German] [ACD/IUPAC Name]
6337-44-6 [RN]
718-64-9 [RN]
TETRAETHYL 2,2'-(NAPHTHALENE-1,4-DIYLDIMETHANEDIYL)DIPROPANEDIOATE

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

NSC38066 [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: 563.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 238.7±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1886.46
ACD/KOC (pH 5.5): 7696.71
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1886.42
ACD/KOC (pH 7.4): 7696.57
Polar Surface Area: 105 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 401.9±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  0.03696
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3286
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9448  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7172
   Biowin6 (MITI Non-Linear Model):   0.6762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1613
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  9.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7934 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.126E+006
      Log Koc:  6.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.748E-001  L/mol-sec
  Kb Half-Life at pH 8:      45.880  days   
  Kb Half-Life at pH 7:       1.256  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.324 (BCF = 2107)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+010  hours   (4.693E+008 days)
    Half-Life from Model Lake : 1.229E+011  hours   (5.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       7.2e-005        3.43         1000       
   Water     6.94            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

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