ChemSpider 2D Image | MFCD00467583 | C14H17N3O3

MFCD00467583

  • Molecular FormulaC14H17N3O3
  • Average mass275.303 Da
  • Monoisotopic mass275.126984 Da
  • ChemSpider ID113172

More details:

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

100343-98-4 [RN]
2H-1-Benzopyran-3-carboxylic acid, 7-(diethylamino)-2-oxo-, hydrazide [ACD/Index Name]
7-(Diethylamino)-2-oxo-2H-chromen-3-carbohydrazid [German] [ACD/IUPAC Name]
7-(Diethylamino)-2-oxo-2H-chromene-3-carbohydrazide [ACD/IUPAC Name]
7-(Diéthylamino)-2-oxo-2H-chromène-3-carbohydrazide [French] [ACD/IUPAC Name]
7-(DIETHYLAMINO)COUMARIN-3-CARBOHYDRAZIDE
MFCD00467583
2H-1-Benzopyran-3-carboxylicacid, 7-(diethylamino)-2-oxo-, hydrazide
7-(diethylamino)-2-oxochromene-3-carbohydrazide
7-diethylamino-2-oxo-2h-chromene-3-carboxylic acid hydrazide
More...

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

5574454 [DBID]
36798_FLUKA [DBID]
ZINC00057580 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 75.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.31
    ACD/KOC (pH 5.5): 98.97
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.32
    ACD/KOC (pH 7.4): 99.28
    Polar Surface Area: 85 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 213.3±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-008 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):  8217
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -14.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.7223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4762  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5339
 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):  5.36E-006 Pa (4.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.56 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9541 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.4
      Log Koc:  2.582 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+013  hours   (5.209E+011 days)
    Half-Life from Model Lake : 1.364E+014  hours   (5.683E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.36e-008       1.31         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr

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