ChemSpider 2D Image | Triethyl 7-(1-naphthyl)-4-oxo-1,5,5-heptanetricarboxylate | C26H32O7

Triethyl 7-(1-naphthyl)-4-oxo-1,5,5-heptanetricarboxylate

  • Molecular FormulaC26H32O7
  • Average mass456.528 Da
  • Monoisotopic mass456.214813 Da
  • ChemSpider ID203038

More details:

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

1,5,5-Heptanetricarboxylic acid, 7-(1-naphthalenyl)-4-oxo-, triethyl ester [ACD/Index Name]
7-(1-Naphtyl)-4-oxo-1,5,5-heptanetricarboxylate de triéthyle [French] [ACD/IUPAC Name]
Triethyl 7-(1-naphthyl)-4-oxo-1,5,5-heptanetricarboxylate [ACD/IUPAC Name]
Triethyl-7-(1-naphthyl)-4-oxo-1,5,5-heptantricarboxylat [German] [ACD/IUPAC Name]
1,1,5-TRIETHYL 1-[2-(NAPHTHALEN-1-YL)ETHYL]-2-OXOPENTANE-1,1,5-TRICARBOXYLATE
6272-60-2 [RN]
67875-01-8 [RN]
TRIETHYL 7-(NAPHTHALEN-1-YL)-4-OXOHEPTANE-1,5,5-TRICARBOXYLATE

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

NSC30881 [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: 576.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 245.2±30.2 °C
Index of Refraction: 1.539
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8578.16
ACD/KOC (pH 5.5): 22756.94
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8578.16
ACD/KOC (pH 7.4): 22756.94
Polar Surface Area: 96 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 395.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.1606
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.498E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9195
   Biowin6 (MITI Non-Linear Model):   0.8453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2211
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  6.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9851 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.629E+005
      Log Koc:  5.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.435E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.900  days   
  Kb Half-Life at pH 7:       2.954  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.840 (BCF = 691.6)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.266E+010  hours   (1.361E+009 days)
    Half-Life from Model Lake : 3.563E+011  hours   (1.485E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       2.84e-005       3.67         1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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