ChemSpider 2D Image | 5-[(2,5-Dimethylphenoxy)methyl]-2-furohydrazide | C14H16N2O3

5-[(2,5-Dimethylphenoxy)methyl]-2-furohydrazide

  • Molecular FormulaC14H16N2O3
  • Average mass260.288 Da
  • Monoisotopic mass260.116089 Da
  • ChemSpider ID510155

More details:

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

2-Furancarboxylic acid, 5-[(2,5-dimethylphenoxy)methyl]-, hydrazide [ACD/Index Name]
375350-27-9 [RN]
5-(2,5-dimethylphenoxymethyl)furan-2-carbohydrazide
5-[(2,5-Dimethylphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(2,5-Dimethylphenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(2,5-Diméthylphénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
5-[(2,5-dimethylphenoxy)methyl]furan-2-carbohydrazide
5-((2,5-Dimethylphenoxy)methyl)furan-2-carbohydrazide
5-(2,5-Dimethyl-phenoxymethyl)-furan-2-carboxylic
5-(2,5-Dimethyl-phenoxymethyl)-furan-2-carboxylic acid hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922434 [DBID]
ZINC00135515 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.577
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.58
ACD/KOC (pH 5.5): 175.30
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.60
ACD/KOC (pH 7.4): 175.64
Polar Surface Area: 77 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 217.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  192.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9494.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8649
   Biowin2 (Non-Linear Model)     :   0.9379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1717
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2139
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 14.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  26.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.0263 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4141
      Log Koc:  3.617 

 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 = 1.133 (BCF = 13.58)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+010  hours   (7.329E+008 days)
    Half-Life from Model Lake : 1.919E+011  hours   (7.996E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       9.15e-007       1.49         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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