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Search term: OMXMYDUYAUOFRX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | MFCD00091844 | C12H8ClNO3

MFCD00091844

  • Molecular FormulaC12H8ClNO3
  • Average mass249.650 Da
  • Monoisotopic mass249.019272 Da
  • ChemSpider ID65592

More details:

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

2-Acetamido-3-chloro-1,4-naphthoquinone
5397-78-4 [RN]
Acetamide, N-(3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)- [ACD/Index Name]
MFCD00091844
N-(3-Chlor-1,4-dioxo-1,4-dihydro-2-naphthalinyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphtalényl)acétamide [French] [ACD/IUPAC Name]
N-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)acetamide [ACD/IUPAC Name]
N-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide
2-Chloro-3-acetamidonaphthoquinone
4-14-00-00411 [Beilstein]
More...

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

AO-080/04036037 [DBID]
BIM-0020413.P001 [DBID]
BRN 0524965 [DBID]
CBMicro_020426 [DBID]
NSC 4264 [DBID]
NSC4264 [DBID]
ZINC00275117 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 427.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.5±28.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 60.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.48
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 8.63
    ACD/KOC (pH 5.5): 162.77
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.63
    ACD/KOC (pH 7.4): 162.75
    Polar Surface Area: 63 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 57.2±5.0 dyne/cm
    Molar Volume: 172.9±5.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.14E-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):  1394
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4697.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -12.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.3535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3659
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9915
 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):  0.000109 Pa (8.14E-007 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0491 E-12 cm3/molecule-sec
      Half-Life =     1.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.946 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.64
      Log Koc:  1.457 

 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 = -0.430 (BCF = 0.372)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.696E+010  hours   (1.957E+009 days)
    Half-Life from Model Lake : 5.123E+011  hours   (2.135E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.42e-007       31           1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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