ChemSpider 2D Image | 11-Methyl-4,5-dihydrobenzo[l]acephenanthrylene | C21H16

11-Methyl-4,5-dihydrobenzo[l]acephenanthrylene

  • Molecular FormulaC21H16
  • Average mass268.352 Da
  • Monoisotopic mass268.125214 Da
  • ChemSpider ID1376537

More details:

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

11-Methyl-4,5-dihydrobenzo[l]acephenanthrylen [German] [ACD/IUPAC Name]
11-Methyl-4,5-dihydrobenzo[l]acephenanthrylene [ACD/IUPAC Name]
11-Méthyl-4,5-dihydrobenzo[l]acéphénanthrylène [French] [ACD/IUPAC Name]
Benz[l]acephenanthrylene, 4,5-dihydro-11-methyl- [ACD/Index Name]
720670-51-9 [RN]
AC1LWSRT
AGN-PC-0K8Q2D
AQXUVGKLQYFGJC-UHFFFAOYSA-N
MCULE-6022199795
MolPort-002-798-873

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

AB-131/42301098 [DBID]
ZINC02077510 [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: 505.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±0.8 kJ/mol
    Flash Point: 252.7±18.7 °C
    Index of Refraction: 1.781
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 7.11
    ACD/LogD (pH 5.5): 6.75
    ACD/BCF (pH 5.5): 78912.14
    ACD/KOC (pH 5.5): 111418.05
    ACD/LogD (pH 7.4): 6.75
    ACD/BCF (pH 7.4): 78912.14
    ACD/KOC (pH 7.4): 111418.05
    Polar Surface Area: 0 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 219.4±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    Subcooled liquid VP: 6.6E-006 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):  0.01668
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.261E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -2.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.4440
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0667
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6205
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1787
     BioHC Half-Life (days)     :  15.0889

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00088 Pa (6.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 394.0357 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.544 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   420.389984 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.925 Min
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.175E+005
      Log Koc:  5.791 

 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 = 4.696 (BCF = 4.968e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.21  hours
    Half-Life from Model Lake :      281.5  hours   (11.73 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000968        0.0595       1000       
   Water     2.11            900          1000       
   Soil      29              1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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