ChemSpider 2D Image | 5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furoic acid | C16H18O4

5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furoic acid

  • Molecular FormulaC16H18O4
  • Average mass274.312 Da
  • Monoisotopic mass274.120514 Da
  • ChemSpider ID633800

More details:

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

2-Furancarboxylic acid, 5-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
364746-27-0 [RN]
5-(2-ISOPROPYL-5-METHYLPHENOXYMETHYL)FURAN-2-CARBOXYLIC ACID
5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furoesäure [German] [ACD/IUPAC Name]
5-[(2-Isopropyl-5-methylphenoxy)methyl]-2-furoic acid [ACD/IUPAC Name]
5-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}furan-2-carboxylic acid
Acide 5-[(2-isopropyl-5-méthylphénoxy)méthyl]-2-furoïque [French] [ACD/IUPAC Name]
5-((2-Isopropyl-5-methylphenoxy)methyl)furan-2-carboxylic acid
5-(2-Isopropyl-5-methyl-phenoxymethyl)-furan-2-car
5-(2-Isopropyl-5-methyl-phenoxymethyl)-furan-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0016570 [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: 438.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 219.2±28.7 °C
    Index of Refraction: 1.555
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 4.57
    ACD/KOC (pH 5.5): 22.62
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.60
    Polar Surface Area: 60 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 235.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 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):  1.406
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79538 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.391E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -7.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0351
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4862
   Biowin6 (MITI Non-Linear Model):   0.3679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1829
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4461 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.736E+005  hours   (3.64E+004 days)
    Half-Life from Model Lake :  9.53E+006  hours   (3.971E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00714         2.26         1000       
   Water     9.45            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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