ChemSpider 2D Image | MFCD00791810 | C17H12O3

MFCD00791810

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID4498385

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2-Furyl)-3-(5-phenyl-2-furyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(2-Furyl)-3-(5-phenyl-2-furyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(2-Furyl)-3-(5-phényl-2-furyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(2-furyl)-3-(5-phenyl-2-furyl)prop-2-en-1-one
2-Propen-1-one, 1-(2-furanyl)-3-(5-phenyl-2-furanyl)-, (2E)- [ACD/Index Name]
MFCD00791810
(2E)-1-(2-furyl)-3-(5-phenyl(2-furyl))prop-2-en-1-one
(2E)-1-(2-furyl)-3-(5-phenyl-2-furyl)prop-2-en-1-one (en)
(2E)-1-(furan-2-yl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
(E)-1-(furan-2-yl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
More...

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

BAS 00682563 [DBID]
BIM-0026347.P001 [DBID]
ZINC04076143 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 204.8±21.4 °C
Index of Refraction: 1.608
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.05
ACD/KOC (pH 5.5): 2098.70
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.05
ACD/KOC (pH 7.4): 2098.70
Polar Surface Area: 43 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 220.7±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  8.958
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.373 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7566
   Biowin2 (Non-Linear Model)     :   0.6461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1382
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4390
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.00275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1945 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 128.8545 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.017 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.996 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.987E+004
      Log Koc:  4.601 

 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 = 1.473 (BCF = 29.73)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.378E+004  hours   (2241 days)
    Half-Life from Model Lake : 5.868E+005  hours   (2.445E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0504          1.89         1000       
   Water     14.9            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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