ChemSpider 2D Image | nitecapone | C12H11NO6

nitecapone

  • Molecular FormulaC12H11NO6
  • Average mass265.219 Da
  • Monoisotopic mass265.058624 Da
  • ChemSpider ID4576539

More details:






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

116313-94-1 [RN]
2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]- [ACD/Index Name]
3-(3,4-Dihydroxy-5-nitrobenzyliden)-2,4-pentandion [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione [ACD/IUPAC Name]
3-(3,4-Dihydroxy-5-nitrobenzylidène)-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(3,4-Dihydroxy-5-nitrobenzylidene)pentane-2,4-dione
6514
nitecapona [Spanish] [INN]
nitecapone [INN]
nitécapone [French] [INN]
More...

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

98BS722498 [DBID]
BRN 6420063 [DBID]
D03241 [DBID]
OR 462 [DBID]
UNII:98BS722498 [DBID]
UNII-98BS722498 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 495.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 211.5±17.2 °C
Index of Refraction: 1.645
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.20
ACD/KOC (pH 5.5): 88.25
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.83
Polar Surface Area: 120 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 182.7±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) =  1.04
    Log Kow (Exper. database match) =  1.21
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  1801
       log Kow used: 1.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (exp database)
  Log Kaw used:  -14.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5615
   Biowin2 (Non-Linear Model)     :   0.0867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1229
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4238
 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):  9.91E-006 Pa (7.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  1.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7578 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.309000 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.797 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.3
      Log Koc:  2.141 

 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 = 0.232 (BCF = 1.705)
       log Kow used: 1.21 (expkow database)

 Volatilization from Water:
    Henry LC:  6.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+013  hours   (5.939E+011 days)
    Half-Life from Model Lake : 1.555E+014  hours   (6.478E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.29e-008       1.19         1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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