ChemSpider 2D Image | MFCD00226701 | C14H8N2O

MFCD00226701

  • Molecular FormulaC14H8N2O
  • Average mass220.226 Da
  • Monoisotopic mass220.063660 Da
  • ChemSpider ID3496606

More details:

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

10-diazo-9(10H)-anthracenone|10-DIAZO-10H-ANTHRACEN-9-ONE
10-Diazo-9-anthrone
10-Diazoanthracen-9(10H)-one
10-Diazonio-9-anthracenolat [German] [ACD/IUPAC Name]
10-Diazonio-9-anthracenolate [ACD/IUPAC Name]
10-Diazonio-9-anthracénolate [French] [ACD/IUPAC Name]
1705-82-4 [RN]
9-Anthracenediazonium, 10-hydroxy-, inner salt [ACD/Index Name]
MFCD00226701
10-Diazo-10H-anthracen-9-one
More...

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: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 51 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 4.45E-011 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):  1.287
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5243
   Biowin2 (Non-Linear Model)     :   0.2439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0170
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5622
 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):  5.93E-009 Pa (4.45E-011 mm Hg)
  Log Koa (Koawin est  ): 11.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  506 
       Octanol/air (Koa) model:  0.0824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 2.285 (BCF = 192.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+006  hours   (6.562E+004 days)
    Half-Life from Model Lake : 1.718E+007  hours   (7.158E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0512          1.28         1000       
   Water     16.9            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3               8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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