ChemSpider 2D Image | 1-Methylacenaphthylene | C13H10

1-Methylacenaphthylene

  • Molecular FormulaC13H10
  • Average mass166.219 Da
  • Monoisotopic mass166.078247 Da
  • ChemSpider ID39012

More details:

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

19345-99-4 [RN]
1-Methylacenaphthylen [German] [ACD/IUPAC Name]
1-Methylacenaphthylene [ACD/IUPAC Name]
1-Méthylacénaphtylène [French] [ACD/IUPAC Name]
261-322-7 [EINECS]
Acenaphthylene, 1-methyl
Acenaphthylene, 1-methyl- [ACD/Index Name]
58548-38-2 [RN]
ACENAPHTHALENE,1-METHYL-
acenaphthylene, methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T7KI1VCR12 [DBID]
UNII:T7KI1VCR12 [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: 306.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.5±0.8 kJ/mol
Flash Point: 143.0±9.4 °C
Index of Refraction: 1.691
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1047.47
ACD/KOC (pH 5.5): 5051.46
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1047.47
ACD/KOC (pH 7.4): 5051.46
Polar Surface Area: 0 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 146.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00128  (Modified Grain method)
    Subcooled liquid VP: 0.00345 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):  0.7373
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.797E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -2.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2735
   Biowin6 (MITI Non-Linear Model):   0.1818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1104
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3969
     BioHC Half-Life (days)     :  24.9403

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.46 Pa (0.00345 mm Hg)
  Log Koa (Koawin est  ): 6.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-006 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.000169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1281 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.000378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.752 (BCF = 565.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       10.1  hours
    Half-Life from Model Lake :      218.3  hours   (9.097 days)

 Removal In Wastewater Treatment:
    Total removal:              56.17  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.83  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0188          0.157        1000       
   Water     19.4            360          1000       
   Soil      73.4            720          1000       
   Sediment  7.11            3.24e+003    0          
     Persistence Time: 471 hr

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