ChemSpider 2D Image | 5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furohydrazide | C16H20N2O3

5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furohydrazide

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID634778

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

2-Furancarboxylic acid, 5-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]-, hydrazide [ACD/Index Name]
5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furohydrazid [German] [ACD/IUPAC Name]
5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furohydrazide [ACD/IUPAC Name]
5-[(2-Isopropyl-5-méthylphénoxy)méthyl]-2-furohydrazide [French] [ACD/IUPAC Name]
[438222-01-6]
438222-01-6 [RN]
5-((2-Isopropyl-5-methylphenoxy)methyl)furan-2-carbohydrazide
5-(2-Isopropyl-5-methyl-phenoxymethyl)-furan-2-car
5-(2-ISOPROPYL-5-METHYLPHENOXYMETHYL)FURAN-2-CARBOHYDRAZIDE
5-(2-Isopropyl-5-methyl-phenoxymethyl)-furan-2-carboxylic acid hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41922415 [DBID]
MFCD02090997 [DBID]
ZINC00135533 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.71
ACD/KOC (pH 5.5): 403.63
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.77
ACD/KOC (pH 7.4): 404.40
Polar Surface Area: 77 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 250.8±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-009  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  22.29
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1486.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -11.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8515
   Biowin2 (Non-Linear Model)     :   0.9102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3055
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0827
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9025 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.263E+004
      Log Koc:  4.101 

 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 = 1.832 (BCF = 67.99)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+010  hours   (4.379E+008 days)
    Half-Life from Model Lake : 1.146E+011  hours   (4.777E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       2.55e-006       1.48         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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