ChemSpider 2D Image | 2-Methoxy-5-nitrotropone | C8H7NO4

2-Methoxy-5-nitrotropone

  • Molecular FormulaC8H7NO4
  • Average mass181.145 Da
  • Monoisotopic mass181.037506 Da
  • ChemSpider ID76285

More details:

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

14628-90-1 [RN]
2,4,6-Cycloheptatrien-1-one, 2-methoxy-5-nitro- [ACD/Index Name]
238-670-3 [EINECS]
2-Methoxy-5-nitro-2,4,6-cycloheptatrien-1-on [German] [ACD/IUPAC Name]
2-Methoxy-5-nitro-2,4,6-cycloheptatrien-1-one [ACD/IUPAC Name]
2-Méthoxy-5-nitro-2,4,6-cycloheptatrién-1-one [French] [ACD/IUPAC Name]
2-Methoxy-5-nitrocyclohepta-2,4,6-trien-1-one
2-Methoxy-5-nitro-cyclohepta-2,4,6-trienone
2-Methoxy-5-nitrotropone
2,4,6-Cycloheptatrien-1-one,2-methoxy-5-nitro-

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

BAS 01280714 [DBID]
CCRIS 1111 [DBID]
ZINC00245213 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 313.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±3.0 kJ/mol
    Flash Point: 156.4±29.9 °C
    Index of Refraction: 1.555
    Molar Refractivity: 44.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.57
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.21
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.21
    Polar Surface Area: 72 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 137.8±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000376  (Modified Grain method)
    Subcooled liquid VP: 0.00165 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):  1.387e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53070 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.462E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -6.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3208
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.1366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1867
 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):  0.22 Pa (0.00165 mm Hg)
  Log Koa (Koawin est  ): 6.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000492 
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6586 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.186 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.580000 E-17 cm3/molecule-sec
      Half-Life =     1.976 Days (at 7E11 mol/cm3)
      Half-Life =     47.421 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000791 (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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+005  hours   (4560 days)
    Half-Life from Model Lake : 1.194E+006  hours   (4.975E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.142           7.12         1000       
   Water     39.4            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 530 hr

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