ChemSpider 2D Image | 4-Biphenylyl 2-furoate | C17H12O3

4-Biphenylyl 2-furoate

  • Molecular FormulaC17H12O3
  • Average mass264.275 Da
  • Monoisotopic mass264.078644 Da
  • ChemSpider ID230341

More details:

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

2-Furancarboxylic acid, [1,1'-biphenyl]-4-yl ester [ACD/Index Name]
2-Furoate de 4-biphénylyle [French] [ACD/IUPAC Name]
4-Biphenylyl 2-furoate [ACD/IUPAC Name]
4-Biphenylyl-2-furoat [German] [ACD/IUPAC Name]
Biphenyl-4-yl 2-furoate
Furan-2-carboxylic acid biphenyl-4-yl ester
2-Furoic acid, 4-biphenyl ester
75742-01-7 [RN]
76573-09-6 [RN]
biphenyl-4-yl furan-2-carboxylate

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

BAS 00100908 [DBID]
CBDivE_001475 [DBID]
ChemDiv3_000162 [DBID]
NCIOpen2_005866 [DBID]
NSC95757 [DBID]
ZINC00240771 [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: 408.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.6±24.0 °C
Index of Refraction: 1.592
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1087.21
ACD/KOC (pH 5.5): 5187.93
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1087.21
ACD/KOC (pH 7.4): 5187.93
Polar Surface Area: 39 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 220.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  8.652
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9240
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7774  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.2286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0810
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  5.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.00414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7948 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0685 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.463E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.039E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.721  days   
  Kb Half-Life at pH 7:      77.212  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.327 (BCF = 212.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      969.9  hours   (40.41 days)
    Half-Life from Model Lake : 1.072E+004  hours   (446.6 days)

 Removal In Wastewater Treatment:
    Total removal:              27.01  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.67  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.532           6            1000       
   Water     23.5            360          1000       
   Soil      73.4            720          1000       
   Sediment  2.57            3.24e+003    0          
     Persistence Time: 484 hr

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