ChemSpider 2D Image | MFCD01065419 | C17H21N3O3

MFCD01065419

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID7886981

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarboxylic acid, 2-methyl-, 2-[(1E)-[4-(diethylamino)-2-hydroxyphenyl]methylene]hydrazide
5-(Diethylammonio)-2-{(E)-[(2-methyl-3-furoyl)hydrazono]methyl}phenolat [German] [ACD/IUPAC Name]
5-(Diethylammonio)-2-{(E)-[(2-methyl-3-furoyl)hydrazono]methyl}phenolate [ACD/IUPAC Name]
5-(Diéthylammonio)-2-{(E)-[(2-méthyl-3-furoyl)hydrazono]méthyl}phénolate [French] [ACD/IUPAC Name]
Benzenaminium, N,N-diethyl-3-hydroxy-4-[(E)-[2-[(2-methyl-3-furanyl)carbonyl]hydrazinylidene]methyl]-, inner salt [ACD/Index Name]
MFCD01065419
N'-{(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylene}-2-methyl-3-furohydrazide
N'-{(E)-[4-(diethylamino)-2-hydroxyphenyl]methylidene}-2-methyl-3-furohydrazide
2-ME-FURAN-3-CARBOXYLIC ACID (4-DIETHYLAMINO-2-HYDROXY-BENZYLIDENE)-HYDRAZIDE
2-Methyl-furan-3-carboxylic acid (4-diethylamino-2-hydroxy-benzylidene)-hydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 154.54
    ACD/KOC (pH 5.5): 1162.55
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 202.25
    ACD/KOC (pH 7.4): 1521.54
    Polar Surface Area: 82 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-011  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  6.297
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.751E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.0991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2290  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0743
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0810
 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):  8.45E-007 Pa (6.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  2.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.4230 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.905E+004
      Log Koc:  4.280 

 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 = 2.185 (BCF = 153.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.752E+011  hours   (2.813E+010 days)
    Half-Life from Model Lake : 7.365E+012  hours   (3.069E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.41e-006       1.14         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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