ChemSpider 2D Image | [4-(2-Fluoro-5-methyl-4-nitrophenyl)-1-piperazinyl](2-thienyl)methanone | C16H16FN3O3S

[4-(2-Fluoro-5-methyl-4-nitrophenyl)-1-piperazinyl](2-thienyl)methanone

  • Molecular FormulaC16H16FN3O3S
  • Average mass349.380 Da
  • Monoisotopic mass349.089630 Da
  • ChemSpider ID530764

More details:

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

[4-(2-Fluor-5-methyl-4-nitrophenyl)-1-piperazinyl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Fluoro-5-methyl-4-nitrophenyl)-1-piperazinyl](2-thienyl)methanone [ACD/IUPAC Name]
[4-(2-Fluoro-5-méthyl-4-nitrophényl)-1-pipérazinyl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](2-thienyl)methanone
Methanone, [4-(2-fluoro-5-methyl-4-nitrophenyl)-1-piperazinyl]-2-thienyl- [ACD/Index Name]
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
[4-(2-Fluoro-5-methyl-4-nitro-phenyl)-piperazin-1-yl]-thiophen-2-yl-methanone
1-(2-fluoro-5-methyl-4-nitrophenyl)-4-(2-thienylcarbonyl)piperazine
1-(2-FLUORO-5-METHYL-4-NITROPHENYL)-4-(THIOPHENE-2-CARBONYL)PIPERAZINE
4-(2-fluoro-5-methyl-4-nitrophenyl)piperazinyl 2-thienyl ketone
More...

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

A2575/0109823 [DBID]
ZINC04115867 [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: 557.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.9±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.63
ACD/KOC (pH 5.5): 1075.24
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.63
ACD/KOC (pH 7.4): 1075.24
Polar Surface Area: 98 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 251.6±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  9.734
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.273E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4743
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2942
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3497
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 14.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7517 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4133
      Log Koc:  3.616 

 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 = 1.480 (BCF = 30.18)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+010  hours   (2.269E+009 days)
    Half-Life from Model Lake :  5.94E+011  hours   (2.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       5.33e-007       3.63         1000       
   Water     8.16            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement