ChemSpider 2D Image | 9-ANTHRYLDIAZOMETHANE | C15H11N2

9-ANTHRYLDIAZOMETHANE

  • Molecular FormulaC15H11N2
  • Average mass218.253 Da
  • Monoisotopic mass218.084396 Da
  • ChemSpider ID2299498

More details:






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

10401-59-9 [RN]
9-(Diazomethyl)anthracen [German] [ACD/IUPAC Name]
9-(diazomethyl)-anthracene
9-(Diazomethyl)anthracene [ACD/IUPAC Name]
9-(Diazométhyl)anthracène [French] [ACD/IUPAC Name]
9-anthracenyldiazomethane
9-ANTHRYLDIAZOMETHANE
Anthracene, 9-(diazomethyl)- [ACD/Index Name]
9-Anthracenecarboxaldehyde,one
9-Anthryldiazomethane|9-(diazomethyl)-anthracene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 378.22
    ACD/KOC (pH 5.5): 2436.43
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 378.22
    ACD/KOC (pH 7.4): 2436.43
    Polar Surface Area: 0 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -1.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  540.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.66  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
        Subcooled liquid VP: 2.51E-009 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):  2.505e+004
           log Kow used: -1.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.11858 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.728E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.64  (KowWin est)
      Log Kaw used:  -10.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.655
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6432
       Biowin2 (Non-Linear Model)     :   0.4738
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5314  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1148
       Biowin6 (MITI Non-Linear Model):   0.0992
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4274
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.35E-007 Pa (2.51E-009 mm Hg)
      Log Koa (Koawin est  ): 8.655
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.96 
           Octanol/air (Koa) model:  0.000111 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.0088 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  96.8386 E-12 cm3/molecule-sec
          Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.325 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.151E+004
          Log Koc:  4.061 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -1.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.992E+008  hours   (2.913E+007 days)
        Half-Life from Model Lake : 7.627E+009  hours   (3.178E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.00897         2.65         1000       
       Water     46.7            900          1000       
       Soil      53.2            1.8e+003     1000       
       Sediment  0.0897          8.1e+003     0          
         Persistence Time: 947 hr
    
    
    
    
                        

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