ChemSpider 2D Image | MFCD09038535 | C13H12O2

MFCD09038535

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID9980392

More details:

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

1-Acetoxy-2-met hoxynaphthalene
1-Acetoxy-2-methylnaphthalene
1-Naphthalenol, 2-methyl-, acetate [ACD/Index Name]
2-Methyl-1-naphthyl acetate [ACD/IUPAC Name]
2-Methyl-1-naphthyl-acetat [German] [ACD/IUPAC Name]
5697-02-9 [RN]
Acétate de 2-méthyl-1-naphtyle [French] [ACD/IUPAC Name]
MFCD09038535
(2-methyl-1-naphthyl) acetate
(2-methylnaphthalen-1-yl) acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6I1S02A5B9 [DBID]
09.02.5697 [DBID]
UNII:6I1S02A5B9 [DBID]
UNII-6I1S02A5B9 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 319.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 112.7±8.2 °C
Index of Refraction: 1.595
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 393.29
ACD/KOC (pH 5.5): 2505.54
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.29
ACD/KOC (pH 7.4): 2505.54
Polar Surface Area: 26 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 177.5±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.000833 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):  64.63
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -3.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5513
   Biowin6 (MITI Non-Linear Model):   0.5594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0160
 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):  0.111 Pa (0.000833 mm Hg)
  Log Koa (Koawin est  ): 6.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-005 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000975 
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8095 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1359
      Log Koc:  3.133 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.851 (BCF = 70.97)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      120.1  hours   (5.006 days)
    Half-Life from Model Lake :       1429  hours   (59.55 days)

 Removal In Wastewater Treatment:
    Total removal:               9.72  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.21  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.726           7.59         1000       
   Water     24.5            360          1000       
   Soil      74              720          1000       
   Sediment  0.742           3.24e+003    0          
     Persistence Time: 462 hr

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