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ChemSpider 2D Image | 8-Allyl-N'-(4-methoxybenzoyl)-2-oxo-2H-chromene-3-carbohydrazide | C21H18N2O5

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

  • Molecular FormulaC21H18N2O5
  • Average mass378.378 Da
  • Monoisotopic mass378.121582 Da
  • ChemSpider ID1138610

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-methoxybenzoyl)hydrazide [ACD/Index Name]
8-Allyl-N'-(4-methoxybenzoyl)-2-oxo-2H-chromen-3-carbohydrazid [German] [ACD/IUPAC Name]
8-Allyl-N'-(4-methoxybenzoyl)-2-oxo-2H-chromene-3-carbohydrazide [ACD/IUPAC Name]
8-Allyl-N'-(4-méthoxybenzoyl)-2-oxo-2H-chromène-3-carbohydrazide [French] [ACD/IUPAC Name]
N'-(4-methoxybenzoyl)-2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carbohydrazide
MFCD01364905
N'-(4-methoxybenzoyl)-2-oxo-8-prop-2-enylchromene-3-carbohydrazide
N'-[(4-methoxyphenyl)carbonyl]-2-oxo-8-(prop-2-en-1-yl)-2H-chromene-3-carbohydrazide
N-[(4-methoxyphenyl)carbonylamino](2-oxo-8-prop-2-enylchromen-3-yl)carboxamide

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

BIM-0049270.P001 [DBID]
CBMicro_049299 [DBID]
ZINC01201543 [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: 686.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.7±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 101.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.08
    ACD/KOC (pH 5.5): 444.13
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 33.78
    ACD/KOC (pH 7.4): 427.68
    Polar Surface Area: 94 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 291.8±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-015  (Modified Grain method)
    Subcooled liquid VP: 2.71E-012 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):  28.88
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.189E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9282
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0225
 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):  3.61E-010 Pa (2.71E-012 mm Hg)
  Log Koa (Koawin est  ): 16.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+003 
       Octanol/air (Koa) model:  8.41E+003 
   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 =  72.6575 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.767 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    :  7136
      Log Koc:  3.853 

 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 = 1.246 (BCF = 17.63)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.706E+012  hours   (1.961E+011 days)
    Half-Life from Model Lake : 5.134E+013  hours   (2.139E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.00133         2.48         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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