ChemSpider 2D Image | 4-(Cyclooctylamino)-3-nitro-2H-chromen-2-one | C17H20N2O4

4-(Cyclooctylamino)-3-nitro-2H-chromen-2-one

  • Molecular FormulaC17H20N2O4
  • Average mass316.352 Da
  • Monoisotopic mass316.142303 Da
  • ChemSpider ID2189997

More details:

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

2H-1-Benzopyran-2-one, 4-(cyclooctylamino)-3-nitro- [ACD/Index Name]
309921-59-3 [RN]
4-(Cyclooctylamino)-3-nitro-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(Cyclooctylamino)-3-nitro-2H-chromen-2-one [ACD/IUPAC Name]
4-(Cyclooctylamino)-3-nitro-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-(cyclooctylamino)-3-nitrochromen-2-one
MFCD01442197 [MDL number]

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

A2264/0095397 [DBID]
EU-0018987 [DBID]
ZINC04547311 [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: 466.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.7±28.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 84.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.07
    ACD/KOC (pH 5.5): 2000.01
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 287.07
    ACD/KOC (pH 7.4): 2000.01
    Polar Surface Area: 84 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 248.7±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  15.59
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  638.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.100E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.9760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6635  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3314
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0029
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 13.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  4.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8277 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec
      Half-Life =     5.457 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4711
      Log Koc:  3.673 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.889E+007  hours   (3.287E+006 days)
    Half-Life from Model Lake : 8.606E+008  hours   (3.586E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000962        2.36         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.6             8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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