ChemSpider 2D Image | Dimethyl naphthalene-2,6-dicarboxylate | C14H12O4

Dimethyl naphthalene-2,6-dicarboxylate

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID55167

More details:

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

2,6-Naphtalènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
2,6-Naphthalenedicarboxylic acid, dimethyl ester [ACD/Index Name]
212-661-4 [EINECS]
840-65-3 [RN]
Dimethyl naphthalene-2,6-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2,6-naphthalindicarboxylat [German] [ACD/IUPAC Name]
L66J CVO1 HVO1 [WLN]
[840-65-3] [RN]
2,6-Dimethyl 2,6-naphthalenedicarboxylate
2,6-Naphthalenedicarboxylic acid dimethyl ester
More...

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

987259 [Beilstein] [DBID]
X4Q5T8RS0G [DBID]
70230_FLUKA [DBID]
D171301_ALDRICH [DBID]
LS-181693 [DBID]
NSC 59387 [DBID]
NSC59387 [DBID]
UNII:X4Q5T8RS0G [DBID]
UNII-X4Q5T8RS0G [DBID]
ZINC00057153 [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: 375.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 189.2±18.8 °C
Index of Refraction: 1.594
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.68
ACD/KOC (pH 5.5): 1366.92
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.68
ACD/KOC (pH 7.4): 1366.92
Polar Surface Area: 53 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 199.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000237  (Modified Grain method)
    Subcooled liquid VP: 0.000237 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):  95.69
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-008  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.960E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -6.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9796
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7231
   Biowin6 (MITI Non-Linear Model):   0.7552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4481
 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):  0.0316 Pa (0.000237 mm Hg)
  Log Koa (Koawin est  ): 8.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-005 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00342 
       Mackay model           :  0.00754 
       Octanol/air (Koa) model:  0.015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9701 E-12 cm3/molecule-sec
      Half-Life =     5.429 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403.4
      Log Koc:  2.606 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.486 (BCF = 30.64)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.153E+005  hours   (8971 days)
    Half-Life from Model Lake : 2.349E+006  hours   (9.787E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.0739          130          1000       
   Water     17.4            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.217           3.24e+003    0          
     Persistence Time: 762 hr

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