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Search term: MF = 'C_{14}H_{8}INO_{2}'
ChemSpider 2D Image | 1-Amino-6-iodo-9,10-anthraquinone | C14H8INO2

1-Amino-6-iodo-9,10-anthraquinone

  • Molecular FormulaC14H8INO2
  • Average mass349.123 Da
  • Monoisotopic mass348.959961 Da
  • ChemSpider ID206808

More details:

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

1-Amino-6-iod-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-6-iodo-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-6-iodo-9,10-anthraquinone [French] [ACD/IUPAC Name]
9,10-Anthracenedione, 1-amino-6-iodo- [ACD/Index Name]
10480-08-7 [RN]
1-AMINO-6-IODO-9,10-DIHYDROANTHRACENE-9,10-DIONE
1-amino-6-iodoanthracene-9,10-dione
6337-11-7 [RN]

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

NSC39929 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.765
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.55
ACD/KOC (pH 5.5): 3058.09
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 519.55
ACD/KOC (pH 7.4): 3058.09
Polar Surface Area: 60 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 73.3±3.0 dyne/cm
Molar Volume: 183.4±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.67E-007 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):  0.04766
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3974
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.0641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5834
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 15.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  1.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8558 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.12
      Log Koc:  1.920 

 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 = 2.075 (BCF = 118.8)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.208E+009  hours   (1.753E+008 days)
    Half-Life from Model Lake :  4.59E+010  hours   (1.913E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       4.52e-006       6.13         1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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