ChemSpider 2D Image | (3Z)-3-{[5-(4-Bromophenyl)-2-furyl]methylene}-5-isobutyl-2(3H)-furanone | C19H17BrO3

(3Z)-3-{[5-(4-Bromophenyl)-2-furyl]methylene}-5-isobutyl-2(3H)-furanone

  • Molecular FormulaC19H17BrO3
  • Average mass373.241 Da
  • Monoisotopic mass372.036102 Da
  • ChemSpider ID4645646

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-{[5-(4-Bromophenyl)-2-furyl]methylene}-5-isobutyl-2(3H)-furanone [ACD/IUPAC Name]
(3Z)-3-{[5-(4-Bromophényl)-2-furyl]méthylène}-5-isobutyl-2(3H)-furanone [French] [ACD/IUPAC Name]
(3Z)-3-{[5-(4-Bromphenyl)-2-furyl]methylen}-5-isobutyl-2(3H)-furanon [German] [ACD/IUPAC Name]
2(3H)-Furanone, 3-[[5-(4-bromophenyl)-2-furanyl]methylene]-5-(2-methylpropyl)-, (3Z)- [ACD/Index Name]
(3Z)-3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2-methylpropyl)furan-2-one
(3Z)-3-{[5-(4-bromophenyl)furan-2-yl]methylidene}-5-(2-methylpropyl)furan-2(3H)-one
864869-98-7 [RN]
AC1NWIHR
AKOS004909212
MFCD02253224

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

ZINC03850618 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 511.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7128.42
ACD/KOC (pH 5.5): 19932.60
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7128.42
ACD/KOC (pH 7.4): 19932.60
Polar Surface Area: 39 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 270.6±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  0.09168
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -4.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6337
   Biowin2 (Non-Linear Model)     :   0.5275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0107
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 9.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.0879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.5770 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+005
      Log Koc:  5.168 

 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 = 3.527 (BCF = 3367)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      736.5  hours   (30.69 days)
    Half-Life from Model Lake :       8196  hours   (341.5 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.40  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00888         0.35         1000       
   Water     7.31            900          1000       
   Soil      46.9            1.8e+003     1000       
   Sediment  45.8            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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