ChemSpider 2D Image | 2-Furyl(phenyl)methanone | C11H8O2

2-Furyl(phenyl)methanone

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID121338

More details:

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

2-Furyl(phenyl)methanon [German] [ACD/IUPAC Name]
2-Furyl(phenyl)methanone [ACD/IUPAC Name]
2-Furyl(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 2-furanylphenyl- [ACD/Index Name]
2689-59-0 [RN]
2-benzoylfuran
2-BENZOYLFURAN|2-BENZOYLFURAN
2-furyl phenyl ketone
72088-24-5 [RN]
furan-2-yl(phenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC21618 [DBID]
ZINC00399950 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 285.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 129.0±12.5 °C
Index of Refraction: 1.556
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.05
ACD/KOC (pH 5.5): 318.55
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.05
ACD/KOC (pH 7.4): 318.55
Polar Surface Area: 30 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 150.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00399  (Modified Grain method)
    Subcooled liquid VP: 0.00827 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):  692.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1414.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.8710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3834
   Biowin6 (MITI Non-Linear Model):   0.3429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1011
 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):  1.1 Pa (0.00827 mm Hg)
  Log Koa (Koawin est  ): 6.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  5.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.83E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  4.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6969 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  584.2
      Log Koc:  2.767 

 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 = 0.207 (BCF = 1.611)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      397.3  hours   (16.56 days)
    Half-Life from Model Lake :       4445  hours   (185.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           6.63         1000       
   Water     29              360          1000       
   Soil      70.2            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 434 hr

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