ChemSpider 2D Image | (5E)-5-[(4-Methylphenyl)imino]-2(5H)-furanone | C11H9NO2

(5E)-5-[(4-Methylphenyl)imino]-2(5H)-furanone

  • Molecular FormulaC11H9NO2
  • Average mass187.195 Da
  • Monoisotopic mass187.063324 Da
  • ChemSpider ID252382
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-[(4-Methylphenyl)imino]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5E)-5-[(4-Methylphenyl)imino]-2(5H)-furanone [ACD/IUPAC Name]
(5E)-5-[(4-Méthylphényl)imino]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(4-methylphenyl)imino]-, (5E)- [ACD/Index Name]
19990-25-1 [RN]
2(5H)-FURANONE,5-[(4-METHYLPHENYL)IMINO]-

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

NSC144231 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 148.6±20.4 °C
Index of Refraction: 1.579
Molar Refractivity: 53.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.17
ACD/KOC (pH 5.5): 309.38
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.17
ACD/KOC (pH 7.4): 309.39
Polar Surface Area: 39 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 160.2±7.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000269 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):  3537
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  702.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.034E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -4.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8873
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5857
   Biowin6 (MITI Non-Linear Model):   0.6017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1074
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0359 Pa (0.000269 mm Hg)
  Log Koa (Koawin est  ): 5.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-005 
       Octanol/air (Koa) model:  1.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00301 
       Mackay model           :  0.00665 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9999 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.550 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  788.6
      Log Koc:  2.897 

 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 = 0.343 (BCF = 2.203)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      912.7  hours   (38.03 days)
    Half-Life from Model Lake : 1.007E+004  hours   (419.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            13.8         1000       
   Water     39.6            360          1000       
   Soil      58.9            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 385 hr




                    

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