ChemSpider 2D Image | 8-Allyl-N'-(4-nitrobenzoyl)-2-oxo-2H-chromene-3-carbohydrazide | C20H15N3O6

8-Allyl-N'-(4-nitrobenzoyl)-2-oxo-2H-chromene-3-carbohydrazide

  • Molecular FormulaC20H15N3O6
  • Average mass393.350 Da
  • Monoisotopic mass393.096100 Da
  • ChemSpider ID2374060

More details:

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

2H-1-Benzopyran-3-carboxylic acid, 2-oxo-8-(2-propen-1-yl)-, 2-(4-nitrobenzoyl)hydrazide [ACD/Index Name]
8-Allyl-N'-(4-nitrobenzoyl)-2-oxo-2H-chromen-3-carbohydrazid [German] [ACD/IUPAC Name]
8-Allyl-N'-(4-nitrobenzoyl)-2-oxo-2H-chromene-3-carbohydrazide [ACD/IUPAC Name]
8-Allyl-N'-(4-nitrobenzoyl)-2-oxo-2H-chromène-3-carbohydrazide [French] [ACD/IUPAC Name]
4-Nitro-benzoic acid N'-(8-allyl-2-oxo-2H-chromene-3-carbonyl)-hydrazide
4-NITRO-N`-[2-OXO-8-(PROP-2-EN-1-YL)-2H-CHROMENE-3-CARBONYL]BENZOHYDRAZIDE
4-NITRO-N`-[2-OXO-8-(PROP-2-EN-1-YL)CHROMENE-3-CARBONYL]BENZOHYDRAZIDE
N'-[(4-nitrophenyl)carbonyl]-2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carbohydrazide
N-[(4-nitrophenyl)carbonylamino](2-oxo-8-prop-2-enylchromen-3-yl)carboxamide

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

A1342/0060576 [DBID]
BAS 00852187 [DBID]
ZINC00705132 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 730.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 395.8±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 101.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.40
ACD/KOC (pH 5.5): 517.17
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 40.46
ACD/KOC (pH 7.4): 482.15
Polar Surface Area: 130 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 279.6±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-016  (Modified Grain method)
    Subcooled liquid VP: 3.81E-013 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):  15.97
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4841
   Biowin2 (Non-Linear Model)     :   0.3944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2257  (months      )
   Biowin4 (Primary Survey Model) :   3.3323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6483
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2900
 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):  5.08E-011 Pa (3.81E-013 mm Hg)
  Log Koa (Koawin est  ): 17.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+004 
       Octanol/air (Koa) model:  6.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3804 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+004
      Log Koc:  4.063 

 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 = 1.044 (BCF = 11.06)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.212E+013  hours   (3.005E+012 days)
    Half-Life from Model Lake : 7.868E+014  hours   (3.278E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.000536        3.09         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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