Found 37 results

Search term: MF = 'C_{10}H_{4}N_{2}O_{4}'
ChemSpider 2D Image | 6-Nitro-4-oxo-4H-chromene-2-carbonitrile | C10H4N2O4

6-Nitro-4-oxo-4H-chromene-2-carbonitrile

  • Molecular FormulaC10H4N2O4
  • Average mass216.150 Da
  • Monoisotopic mass216.017105 Da
  • ChemSpider ID186117

More details:

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

4H-1-Benzopyran-2-carbonitrile, 6-nitro-4-oxo- [ACD/Index Name]
6-Nitro-4-oxo-4H-chromen-2-carbonitril [German] [ACD/IUPAC Name]
6-Nitro-4-oxo-4H-chromene-2-carbonitrile [ACD/IUPAC Name]
6-Nitro-4-oxo-4H-chromène-2-carbonitrile [French] [ACD/IUPAC Name]
33549-82-5 [RN]
5-18-08-00320 [Beilstein]
54636-31-6 [RN]
6-Nitro-4-oxo-4H-1-benzopyran-2-carbonitrile

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

BRN 1379706 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 380.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.6±27.9 °C
Index of Refraction: 1.652
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.57
ACD/KOC (pH 5.5): 162.03
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.57
ACD/KOC (pH 7.4): 162.03
Polar Surface Area: 96 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 138.8±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.49E-005 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):  2268
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1369.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.954E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -5.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7853
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2970
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0483
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 6.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  5.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  4.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3164 E-12 cm3/molecule-sec
      Half-Life =     1.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.043750 E-17 cm3/molecule-sec
      Half-Life =    26.194 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.72
      Log Koc:  1.427 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+004  hours   (764.8 days)
    Half-Life from Model Lake : 2.004E+005  hours   (8348 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.511           33.2         1000       
   Water     45.8            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 851 hr

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