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Search term: OYPFFIYEIIQZGT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(3-Methyl-1-pentyn-3-yl)-6-nitro-2-oxo-2H-chromene-3-carboxamide | C16H14N2O5

N-(3-Methyl-1-pentyn-3-yl)-6-nitro-2-oxo-2H-chromene-3-carboxamide

  • Molecular FormulaC16H14N2O5
  • Average mass314.293 Da
  • Monoisotopic mass314.090271 Da
  • ChemSpider ID2644697

More details:

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

2H-1-Benzopyran-3-carboxamide, N-(1-ethyl-1-methyl-2-propyn-1-yl)-6-nitro-2-oxo- [ACD/Index Name]
N-(3-Methyl-1-pentin-3-yl)-6-nitro-2-oxo-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
N-(3-Methyl-1-pentyn-3-yl)-6-nitro-2-oxo-2H-chromene-3-carboxamide [ACD/IUPAC Name]
N-(3-Méthyl-1-pentyn-3-yl)-6-nitro-2-oxo-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
2H-Chromene-3-carboxylic acid, 6-nitro-2-oxo-, (1-ethyl-1-methylprop-2-ynyl)amide
6-Nitro-2-oxo-2H-chromene-3-carboxylic acid (1-ethyl-1-methyl-prop-2-ynyl)-amide
N-(1-ethyl-1-methylprop-2-ynyl)(6-nitro-2-oxochromen-3-yl)carboxamide
N-(3-methylpent-1-yn-3-yl)-6-nitro-2-oxo-2H-chromene-3-carboxamide
N-(3-METHYLPENT-1-YN-3-YL)-6-NITRO-2-OXOCHROMENE-3-CARBOXAMIDE

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

A2905/0122418 [DBID]
EU-0020112 [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: 572.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.1±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.14
ACD/KOC (pH 5.5): 706.93
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.11
ACD/KOC (pH 7.4): 706.55
Polar Surface Area: 101 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 233.3±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 7.26E-009 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):  247.4
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.160E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -12.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.7474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2089  (months      )
   Biowin4 (Primary Survey Model) :   3.5668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2086
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6012
 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):  9.68E-007 Pa (7.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1 
       Octanol/air (Koa) model:  55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8649 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
      Half-Life =     0.545 Days (at 7E11 mol/cm3)
      Half-Life =     13.078 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3059
      Log Koc:  3.486 

 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 = 0.402 (BCF = 2.522)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+011  hours   (1.471E+010 days)
    Half-Life from Model Lake : 3.851E+012  hours   (1.605E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.99e-006       5.77         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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