ChemSpider 2D Image | N-(2-Fluorophenyl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetamide | C12H10FN3O2S

N-(2-Fluorophenyl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetamide

  • Molecular FormulaC12H10FN3O2S
  • Average mass279.290 Da
  • Monoisotopic mass279.047760 Da
  • ChemSpider ID751577

More details:

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

Acetamide, 2-[(1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-(2-fluorophenyl)- [ACD/Index Name]
N-(2-Fluorophenyl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Fluorophenyl)-2-[(6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
N-(2-Fluorphenyl)-2-[(6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Fluoro-phenyl)-2-(4-hydroxy-pyrimidin-2-ylsulfanyl)-acetamide
N-(2-FLUOROPHENYL)-2-[(4-HYDROXYPYRIMIDIN-2-YL)SULFANYL]ACETAMIDE
N-(2-FLUOROPHENYL)-2-[(4-OXO-1H-PYRIMIDIN-2-YL)SULFANYL]ACETAMIDE

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

BAS 04360734 [DBID]
ZINC04535786 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 71.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 60.37
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.41
Polar Surface Area: 96 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 194.9±7.0 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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-010 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):  439.8
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.164E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -13.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.8691  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8024
 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):  2.45E-008 Pa (1.84E-010 mm Hg)
  Log Koa (Koawin est  ): 13.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6229 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.433 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  920.3
      Log Koc:  2.964 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.994E+011  hours   (4.164E+010 days)
    Half-Life from Model Lake :  1.09E+013  hours   (4.543E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.22e-005       10.2         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement