ChemSpider 2D Image | 2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide | C14H14FNO2S

2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide

  • Molecular FormulaC14H14FNO2S
  • Average mass279.330 Da
  • Monoisotopic mass279.072937 Da
  • ChemSpider ID3718868

More details:

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

2-[(4-Fluorbenzyl)sulfanyl]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-[(4-Fluorobenzyl)sulfanyl]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(4-fluorophenyl)methyl]thio]-N-(2-furanylmethyl)- [ACD/Index Name]
2-{[(4-FLUOROPHENYL)METHYL]SULFANYL}-N-(FURAN-2-YLMETHYL)ACETAMIDE
2-{[(4-FLUOROPHENYL)METHYL]SULFANYL}-N-[(FURAN-2-YL)METHYL]ACETAMIDE

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

EU-0031197 [DBID]
MLS000521116 [DBID]
SMR000131525 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 464.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.8±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 73.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.56
ACD/KOC (pH 5.5): 783.82
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.56
ACD/KOC (pH 7.4): 783.82
Polar Surface Area: 68 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 222.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-006 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):  42.1
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.980E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0147
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1207  (months      )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0207
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3885
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 13.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  3.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3905 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.978E+004
      Log Koc:  4.600 

 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 = 1.630 (BCF = 42.67)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.917E+008  hours   (2.049E+007 days)
    Half-Life from Model Lake : 5.364E+009  hours   (2.235E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       1.49e-005       2.02         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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