ChemSpider 2D Image | 2-Methyl-1-nitroanthraquinone | C15H9NO4

2-Methyl-1-nitroanthraquinone

  • Molecular FormulaC15H9NO4
  • Average mass267.236 Da
  • Monoisotopic mass267.053162 Da
  • ChemSpider ID29156

More details:

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

129-15-7 [RN]
204-932-0 [EINECS]
2-Methyl-1-nitro-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Methyl-1-nitro-9,10-anthraquinone [ACD/IUPAC Name]
2-Méthyl-1-nitro-9,10-anthraquinone [French] [ACD/IUPAC Name]
2-methyl-1-nitro-9,10-dihydroanthracene-9,10-dione
2-methyl-1-nitroanthracene-9,10-dione
2-Methyl-1-nitroanthraquinone
9,10-Anthracenedione, 2-methyl-1-nitro- [ACD/Index Name]
[129-15-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00019142 [DBID]
XU83BY176P [DBID]
AI3-14928 [DBID]
BRN 2140943 [DBID]
CCRIS 397 [DBID]
HSDB 6193 [DBID]
NCGC00091877-01 [DBID]
NCI-C01923 [DBID]
NSC 8 [DBID]
NSC8 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 489.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 248.7±21.5 °C
Index of Refraction: 1.671
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 354.90
ACD/KOC (pH 5.5): 2327.95
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 354.90
ACD/KOC (pH 7.4): 2327.95
Polar Surface Area: 80 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 187.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    MP  (exp database):  270.5 deg C
    Subcooled liquid VP: 1.46E-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):  0.407
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.523E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0558
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1061
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 12.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  2.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1296 E-12 cm3/molecule-sec
      Half-Life =     9.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   113.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  361.5
      Log Koc:  2.558 

 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 = 1.316 (BCF = 20.71)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.936E+007  hours   (2.89E+006 days)
    Half-Life from Model Lake : 7.566E+008  hours   (3.153E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00101         227          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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