ChemSpider 2D Image | (5-Phenyl-2-furyl)methanol | C11H10O2

(5-Phenyl-2-furyl)methanol

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID833738

More details:






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

(5-Phenyl-2-furyl)methanol [ACD/IUPAC Name]
(5-Phenyl-2-furyl)methanol [German] [ACD/IUPAC Name]
(5-Phényl-2-furyl)méthanol [French] [ACD/IUPAC Name]
(5-Phenyl-furan-2-yl)-methanol
2-Furanmethanol, 5-phenyl- [ACD/Index Name]
MFCD02127353 [MDL number]
(5-PHENYL-2-FURYL)METHANOL 95%
(5-phenylfuran-2-yl)methanol
(5-PHENYLFURAN-2-YL)METHANOL|(5-PHENYLFURAN-2-YL)METHANOL
22078-90-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00570175 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 136.8±23.7 °C
Index of Refraction: 1.569
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.80
ACD/KOC (pH 5.5): 305.51
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.80
ACD/KOC (pH 7.4): 305.51
Polar Surface Area: 33 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 151.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  2467
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2146.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.115E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9514
   Biowin2 (Non-Linear Model)     :   0.9693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.3137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5117
 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):  0.00585 Pa (4.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  5.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0394 
       Octanol/air (Koa) model:  0.00465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5149 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  320.8
      Log Koc:  2.506 

 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 = 0.351 (BCF = 2.244)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.627E+004  hours   (1928 days)
    Half-Life from Model Lake : 5.049E+005  hours   (2.104E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.153           2.77         1000       
   Water     25.2            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 540 hr




                    

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