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Search term: MF = 'C_{15}H_{16}O_{3}'
ChemSpider 2D Image | 5-[(4-Isopropylphenoxy)methyl]-2-furaldehyde | C15H16O3

5-[(4-Isopropylphenoxy)methyl]-2-furaldehyde

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID736296

More details:

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

2-Furancarboxaldehyde, 5-[[4-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
438220-68-9 [RN]
5-(4-ISOPROPYLPHENOXYMETHYL)FURAN-2-CARBALDEHYDE
5-[(4-Isopropylphenoxy)methyl]-2-furaldehyd [German] [ACD/IUPAC Name]
5-[(4-Isopropylphenoxy)methyl]-2-furaldehyde [ACD/IUPAC Name]
5-[(4-Isopropylphénoxy)méthyl]-2-furaldéhyde [French] [ACD/IUPAC Name]
5-{[4-(propan-2-yl)phenoxy]methyl}furan-2-carbaldehyde
5-((4-Isopropylphenoxy)methyl)furan-2-carbaldehyde
5-(4-Isopropyl-phenoxymethyl)-furan-2-carbaldehyde
5-[(4-propan-2-ylphenoxy)methyl]furan-2-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170428 [DBID]
ZINC00373456 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 381.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.3±27.9 °C
    Index of Refraction: 1.560
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 326.69
    ACD/KOC (pH 5.5): 2193.95
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 326.69
    ACD/KOC (pH 7.4): 2193.95
    Polar Surface Area: 39 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 218.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  8.39
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5767
   Biowin6 (MITI Non-Linear Model):   0.6076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3162
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 9.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.0445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8675 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2505
      Log Koc:  3.399 

 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 = 2.439 (BCF = 274.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7381  hours   (307.6 days)
    Half-Life from Model Lake : 8.066E+004  hours   (3361 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.111           3.06         1000       
   Water     16.1            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.58            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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