ChemSpider 2D Image | 4-Fluoro-N-(tetrahydro-2-furanylmethyl)benzamide | C12H14FNO2

4-Fluoro-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC12H14FNO2
  • Average mass223.243 Da
  • Monoisotopic mass223.100861 Da
  • ChemSpider ID463332

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

4-Fluor-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
4-Fluoro-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(4-fluorophenyl)-N-(oxolan-2-ylmethyl)carboxamide
4-FLUORO-N-(OXOLAN-2-YLMETHYL)BENZAMIDE
4-fluoro-N-(tetrahydrofuran-2-ylmethyl)benzamide
4-Fluoro-N-(tetrahydro-furan-2-ylmethyl)-benzamide
4-FLUORO-N-[(OXOLAN-2-YL)METHYL]BENZAMIDE
Benzamide, N-tetrahydrofurfuryl-4-fluoro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03214355 [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: 385.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.7±20.9 °C
Index of Refraction: 1.523
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.93
ACD/KOC (pH 5.5): 192.73
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.93
ACD/KOC (pH 7.4): 192.73
Polar Surface Area: 38 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 189.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  749
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7501.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3059
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2360  (months      )
   Biowin4 (Primary Survey Model) :   3.7348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3474
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6654
 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):  0.00637 Pa (4.78E-005 mm Hg)
  Log Koa (Koawin est  ): 11.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  0.0593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0363 
       Octanol/air (Koa) model:  0.826 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8577 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.9
      Log Koc:  2.158 

 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 = 0.783 (BCF = 6.071)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.015E+008  hours   (4.229E+006 days)
    Half-Life from Model Lake : 1.107E+009  hours   (4.613E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       6.56e-005       8.06         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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