ChemSpider 2D Image | dibromo-acetamido-hydroxy-cyclohexadieno | C8H7Br2NO3

dibromo-acetamido-hydroxy-cyclohexadieno

  • Molecular FormulaC8H7Br2NO3
  • Average mass324.954 Da
  • Monoisotopic mass322.879242 Da
  • ChemSpider ID90660

More details:

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

2-(3,5-Dibrom-1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetamid [German] [ACD/IUPAC Name]
2-(3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)acetamide [ACD/IUPAC Name]
2-(3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadién-1-yl)acétamide [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-acetamide, 3,5-dibromo-1-hydroxy-4-oxo- [ACD/Index Name]
dibromo-acetamido-hydroxy-cyclohexadieno
17194-81-9 [RN]
2-(3,5-Dibromo-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetamide
3,5-Dibromo-1-hydroxy-4-oxo-2,5-cyclohexadien-1-acetamide
3',5'-Dibromo-1'-hydroxy-4'-oxocyclohexa-2',5'-dien-1'-yl-acetamide
Aeroplysinin-1 dienone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 289074 [DBID]
NSC289074 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 602.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 318.4±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.72
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.68
Polar Surface Area: 80 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 83.6±3.0 dyne/cm
Molar Volume: 148.0±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  1.147e+005
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0745e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -15.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5336
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2501  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1392
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  89.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6177 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.049000 E-17 cm3/molecule-sec
      Half-Life =    23.388 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.208E+014  hours   (1.337E+013 days)
    Half-Life from Model Lake :   3.5E+015  hours   (1.458E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.53e-009       12.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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