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Search term: FLEURRNKVDUGOR-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-chloro-4-nitro-anthraquinone | C14H6ClNO4

1-chloro-4-nitro-anthraquinone

  • Molecular FormulaC14H6ClNO4
  • Average mass287.655 Da
  • Monoisotopic mass286.998535 Da
  • ChemSpider ID205774

More details:

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

1-Chlor-4-nitro-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Chloro-4-nitro-9,10-anthraquinone [ACD/IUPAC Name]
1-Chloro-4-nitro-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-chloro-4-nitro-anthraquinone
9,10-Anthracenedione, 1-chloro-4-nitro- [ACD/Index Name]
Anthraquinone, 1-chloro-4-nitro-
1-Chlor-4-Nitroanthrachinon
1-chloro-4-nitroanthra-9,10-quinone
1-chloro-4-nitroanthracene-9,10-dione
1-Chloro-4-nitroanthraquinone
More...

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

BAS 00388165 [DBID]
EU-0066919 [DBID]
NSC37578 [DBID]
ZINC03896783 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 508.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.3±30.1 °C
Index of Refraction: 1.693
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 527.09
ACD/KOC (pH 5.5): 3089.80
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 527.09
ACD/KOC (pH 7.4): 3089.80
Polar Surface Area: 80 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 182.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 9.76E-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):  0.257
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.181E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1368
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1423  (months      )
   Biowin4 (Primary Survey Model) :   3.1146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0403
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1366
 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):  0.00013 Pa (9.76E-007 mm Hg)
  Log Koa (Koawin est  ): 13.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  4.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8151 E-12 cm3/molecule-sec
      Half-Life =    13.123 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (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 = 1.391 (BCF = 24.61)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.069E+008  hours   (4.454E+006 days)
    Half-Life from Model Lake : 1.166E+009  hours   (4.859E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       9.32e-005       315          1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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