ChemSpider 2D Image | CB5740000 | C15H11NO2

CB5740000

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID6447

More details:

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

C.I. Disperse Orange 11
1-Amino-2-methyl-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-2-methyl-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-2-méthyl-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-amino-2-methyl-9,10-dihydroanthracene-9,10-dione
1-Amino-2-methylanthraquinone
1-Amino-2-methyl-anthraquinone
1-Amino-2-methylanthraquinone (C.I. 60700)
201-408-3 [EINECS]
82-28-0 [RN]
More...

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

MFCD00001220 [DBID]
RHN157F30Q [DBID]
217093_SIAL [DBID]
42994_FLUKA [DBID]
AIDS069349 [DBID]
AIDS-069349 [DBID]
BRN 0650595 [DBID]
C.I. 60700 [DBID]
CCRIS 32 [DBID]
CI 60700 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 481.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.8±28.7 °C
Index of Refraction: 1.688
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.83
ACD/KOC (pH 5.5): 2185.00
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.83
ACD/KOC (pH 7.4): 2185.00
Polar Surface Area: 60 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 177.6±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-008  (Modified Grain method)
    MP  (exp database):  205.5 deg C
    Subcooled liquid VP: 3.07E-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):  0.7148
       log Kow used: 4.07 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.332 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.401 mg/L
    Wat Sol (Exper. database match) =  0.33
       Exper. Ref:  BAUGHMAN,GL & PERENICH,TA (1988)

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

 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]:  1.642E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2841  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1748
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1699
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 14.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  56.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5889 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.85
      Log Koc:  1.929 

 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 = 1.598 (BCF = 39.58)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.273E+008  hours   (3.03E+007 days)
    Half-Life from Model Lake : 7.934E+009  hours   (3.306E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.66e-005       4.98         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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