ChemSpider 2D Image | 1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-(2-thienylsulfonyl)piperazine | C15H14F3N3O4S2

1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-(2-thienylsulfonyl)piperazine

  • Molecular FormulaC15H14F3N3O4S2
  • Average mass421.415 Da
  • Monoisotopic mass421.037781 Da
  • ChemSpider ID2247667

More details:

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

1-[2-Nitro-4-(trifluormethyl)phenyl]-4-(2-thienylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-(2-thienylsulfonyl)piperazine [ACD/IUPAC Name]
1-[2-Nitro-4-(trifluorométhyl)phényl]-4-(2-thiénylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(2-thienylsulfonyl)- [ACD/Index Name]
1-[2-NITRO-4-(TRIFLUOROMETHYL)PHENYL]-4-(THIOPHENE-2-SULFONYL)PIPERAZINE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.0±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.55
ACD/KOC (pH 5.5): 2465.52
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.55
ACD/KOC (pH 7.4): 2465.53
Polar Surface Area: 123 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 274.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-010  (Modified Grain method)
    Subcooled liquid VP: 2.79E-008 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):  1.228
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4838
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3306  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5690  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6336
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5055
 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):  3.72E-006 Pa (2.79E-008 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4552 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.305E+004
      Log Koc:  4.519 

 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 = 1.891 (BCF = 77.83)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.127E+006  hours   (8.864E+004 days)
    Half-Life from Model Lake : 2.321E+007  hours   (9.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0225          5.3          1000       
   Water     6.24            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.473           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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