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ChemSpider 2D Image | 5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furohydrazide | C15H16N2O3

5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furohydrazide

  • Molecular FormulaC15H16N2O3
  • Average mass272.299 Da
  • Monoisotopic mass272.116089 Da
  • ChemSpider ID625690

More details:






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

2-Furancarboxylic acid, 5-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-, hydrazide [ACD/Index Name]
364599-56-4 [RN]
5-(((2,3-Dihydro-1H-inden-5-yl)oxy)methyl)furan-2-carbohydrazide
5-(2,3-dihydro-1H-inden-5-yloxymethyl)-2-furancarbohydrazide
5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carbohydrazide
5-(indan-5-yloxymethyl)furan-2-carbohydrazide
5-(Indan-5-yloxymethyl)-furan-2-carboxylic acid hy
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02055679 [DBID]
MLS000591080 [DBID]
SMR000217918 [DBID]
ZINC00115417 [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: 1.614
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.50
    ACD/KOC (pH 5.5): 199.83
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.52
    ACD/KOC (pH 7.4): 200.21
    Polar Surface Area: 77 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 53.9±3.0 dyne/cm
    Molar Volume: 213.5±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) =  1.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  448.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
        Subcooled liquid VP: 5.36E-007 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):  492.7
           log Kow used: 1.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.4573e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.09E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.563E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.82  (KowWin est)
      Log Kaw used:  -10.430  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.250
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2705
       Biowin2 (Non-Linear Model)     :   0.0136
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4310
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2000
     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):  7.15E-005 Pa (5.36E-007 mm Hg)
      Log Koa (Koawin est  ): 12.250
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.042 
           Octanol/air (Koa) model:  0.437 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.603 
           Mackay model           :  0.771 
           Octanol/air (Koa) model:  0.972 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 363.2439 E-12 cm3/molecule-sec
          Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    21.201 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
          Half-Life =     0.100 Days (at 7E11 mol/cm3)
          Half-Life =      2.403 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1351
          Log Koc:  3.131 
    
     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 = 0.703 (BCF = 5.047)
           log Kow used: 1.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.063E+009  hours   (4.429E+007 days)
        Half-Life from Model Lake : 1.159E+010  hours   (4.831E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.11  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.02  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       2.88e-005       0.546        1000       
       Water     26.5            900          1000       
       Soil      73.4            1.8e+003     1000       
       Sediment  0.0846          8.1e+003     0          
         Persistence Time: 1.33e+003 hr
    
    
    
    
                        

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