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Search term: UTXGSIPKWAJKLC-GQCTYLIABP (Found by InChIKey (full match))
ChemSpider 2D Image | 4-(2-(4-Hydroxy-3-methoxyphenyl)vinyl)-5,5-dimethyl-2-oxo-2,5-dihydro-3-furancarbonitrile | C16H15NO4

4-(2-(4-Hydroxy-3-methoxyphenyl)vinyl)-5,5-dimethyl-2-oxo-2,5-dihydro-3-furancarbonitrile

  • Molecular FormulaC16H15NO4
  • Average mass285.295 Da
  • Monoisotopic mass285.100098 Da
  • ChemSpider ID4705542

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarbonitrile, 2,5-dihydro-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5,5-dimethyl-2-oxo- [ACD/Index Name]
4-(2-(4-Hydroxy-3-methoxyphenyl)vinyl)-5,5-dimethyl-2-oxo-2,5-dihydro-3-furancarbonitrile
4-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-5,5-dimethyl-2-oxo-2,5-dihydro-3-furancarbonitril [German] [ACD/IUPAC Name]
4-[(E)-2-(4-Hydroxy-3-methoxyphenyl)vinyl]-5,5-dimethyl-2-oxo-2,5-dihydro-3-furancarbonitrile [ACD/IUPAC Name]
4-[(E)-2-(4-Hydroxy-3-méthoxyphényl)vinyl]-5,5-diméthyl-2-oxo-2,5-dihydro-3-furanecarbonitrile [French] [ACD/IUPAC Name]
4-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5,5-dimethyl-2-oxo-2,5-dihydrofuran-3-carbonitrile

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

AIDS138006 [DBID]
AIDS-138006 [DBID]
NSC643814 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 258.0±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 236.73
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.53
ACD/KOC (pH 7.4): 236.18
Polar Surface Area: 80 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 221.7±5.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-008 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):  68.98
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2067.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1567
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6441
   Biowin6 (MITI Non-Linear Model):   0.4147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2604
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9673 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.987 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1605
      Log Koc:  3.205 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+010  hours   (6.262E+008 days)
    Half-Life from Model Lake :  1.64E+011  hours   (6.832E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.16e-005       5.4          1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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