ChemSpider 2D Image | QJ5250000 | C15H14O4

QJ5250000

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID10835

More details:






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

1,4-Naphthalenediol, 2-methyl-, diacetate [ACD/Index Name]
209-352-1 [EINECS]
2-Methyl-1,4-naphthalenediol Diacetate
2-Methyl-1,4-naphthalenediyl diacetate [ACD/IUPAC Name]
2-Methyl-1,4-naphthalindiyl-diacetat [German] [ACD/IUPAC Name]
2-Methylnaphthalene-1,4-diyl diacetate
573-20-6 [RN]
acetomenaphthone
Diacétate de 2-méthyl-1,4-naphtalènediyle [French] [ACD/IUPAC Name]
Kappaxan (VAN)
More...

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

DWG8UZD9HT [DBID]
BRN 1991457 [DBID]
D01676 [DBID]
NSC 403062 [DBID]
NSC403062 [DBID]
UNII:DWG8UZD9HT [DBID]
UNII-DWG8UZD9HT [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 195.1±23.0 °C
Index of Refraction: 1.580
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.14
ACD/KOC (pH 5.5): 893.51
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 93.14
ACD/KOC (pH 7.4): 893.51
Polar Surface Area: 53 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 215.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    MP  (exp database):  113 deg C
    Subcooled liquid VP: 0.000125 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):  18.28
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -5.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0276
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8340  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8645  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7146
   Biowin6 (MITI Non-Linear Model):   0.7127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1717
 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):  0.0167 Pa (0.000125 mm Hg)
  Log Koa (Koawin est  ): 9.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.000278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00646 
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  0.0218 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4917 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.7
      Log Koc:  2.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.612E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.072  days   
  Kb Half-Life at pH 7:      30.715  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.064 (BCF = 115.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+004  hours   (466.8 days)
    Half-Life from Model Lake : 1.224E+005  hours   (5098 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.503           8.7          1000       
   Water     21.4            360          1000       
   Soil      77              720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 550 hr




                    

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