ChemSpider 2D Image | Tetramethyl 1,4,5,8-naphthalenetetracarboxylate | C18H16O8

Tetramethyl 1,4,5,8-naphthalenetetracarboxylate

  • Molecular FormulaC18H16O8
  • Average mass360.315 Da
  • Monoisotopic mass360.084503 Da
  • ChemSpider ID454070

More details:






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

1,4,5,8-Naphtalènetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
1,4,5,8-Naphthalenetetracarboxylic acid, tetramethyl ester [ACD/Index Name]
Naphthalene-1,4,5,8-tetracarboxylic acid tetramethyl ester
Naphthalene-1,4,5,8-tetracarboxylic acid, tetramethyl ester
Tetramethyl 1,4,5,8-naphthalenetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-1,4,5,8-naphthalintetracarboxylat [German] [ACD/IUPAC Name]
1,4,5,8-Naphthalenetetracarboxylic acid, 1,4,5,8-tetramethyl ester
31996-10-8 [RN]
methyl 4,5,8-tris(methoxycarbonyl)naphthalenecarboxylate
tetramethyl naphthalene-1,4,5,8-tetracarboxylate

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

BAS 00295733 [DBID]
TimTec1_006863 [DBID]
ZINC00638712 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 224.4±28.8 °C
Index of Refraction: 1.577
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.43
ACD/KOC (pH 5.5): 1535.42
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.43
ACD/KOC (pH 7.4): 1535.42
Polar Surface Area: 105 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 275.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  38.56
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-013  atm-m3/mole
   Group Method:   4.88E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.570E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2727
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9637  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0496
   Biowin6 (MITI Non-Linear Model):   0.9218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8235
 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):  0.000129 Pa (9.67E-007 mm Hg)
  Log Koa (Koawin est  ): 12.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9795 E-12 cm3/molecule-sec
      Half-Life =    10.920 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.989E+004
      Log Koc:  4.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.599E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.167  days   
  Kb Half-Life at pH 7:       1.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.233 (BCF = 17.08)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.277E+010  hours   (9.489E+008 days)
    Half-Life from Model Lake : 2.484E+011  hours   (1.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       1.79e-006       262          1000       
   Water     18.6            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.132           3.24e+003    0          
     Persistence Time: 754 hr




                    

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