ChemSpider 2D Image | (3Z)-5-(4-Methoxyphenyl)-3-(1-naphthylmethylene)-2(3H)-furanone | C22H16O3

(3Z)-5-(4-Methoxyphenyl)-3-(1-naphthylmethylene)-2(3H)-furanone

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID1367923
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-5-(4-Methoxyphenyl)-3-(1-naphthylmethylen)-2(3H)-furanon [German] [ACD/IUPAC Name]
(3Z)-5-(4-Methoxyphenyl)-3-(1-naphthylmethylene)-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-5-(4-Méthoxyphényl)-3-(1-naphtylméthylène)-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 5-(4-methoxyphenyl)-3-(1-naphthalenylmethylene)-, (3Z)- [ACD/Index Name]
(3Z)-5-(4-methoxyphenyl)-3-(naphthalen-1-ylmethylidene)furan-2-one
331868-29-2 [RN]
5-(4-Methoxy-phenyl)-3-naphthalen-1-ylmethylene-3H-furan-2-one
AC1LWBAT
AKOS000593868
IXTWOEQMFDHCBF-AQTBWJFISA-N
More...

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

AG-690/11667088 [DBID]
BAS 00653668 [DBID]
ZINC00298582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 583.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 255.7±24.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 99.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.33
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4128.29
    ACD/KOC (pH 5.5): 13482.23
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4128.29
    ACD/KOC (pH 7.4): 13482.23
    Polar Surface Area: 36 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 257.6±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) =  4.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  501.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  200.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.5E-010  (Modified Grain method)
        Subcooled liquid VP: 2.49E-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):  1.108
           log Kow used: 4.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.023193 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.56E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.365E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.54  (KowWin est)
      Log Kaw used:  -6.837  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.377
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8973
       Biowin2 (Non-Linear Model)     :   0.9907
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5556  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3774
       Biowin6 (MITI Non-Linear Model):   0.1434
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0904
     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):  3.32E-006 Pa (2.49E-008 mm Hg)
      Log Koa (Koawin est  ): 11.377
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.904 
           Octanol/air (Koa) model:  0.0585 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.97 
           Mackay model           :  0.986 
           Octanol/air (Koa) model:  0.824 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 132.3541 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.970 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
          Half-Life =     0.010 Days (at 7E11 mol/cm3)
          Half-Life =     14.148 Min
       Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.515E+005
          Log Koc:  5.180 
    
     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 = 2.796 (BCF = 625)
           log Kow used: 4.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.98E+005  hours   (1.242E+004 days)
        Half-Life from Model Lake : 3.251E+006  hours   (1.355E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              58.12  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    57.58  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       0.00828         0.21         1000       
       Water     15              900          1000       
       Soil      72.7            1.8e+003     1000       
       Sediment  12.3            8.1e+003     0          
         Persistence Time: 1.2e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement