ChemSpider 2D Image | 1-[(2,6-Difluorophenyl)sulfonyl]-4-(2-nitrophenyl)piperazine | C16H15F2N3O4S

1-[(2,6-Difluorophenyl)sulfonyl]-4-(2-nitrophenyl)piperazine

  • Molecular FormulaC16H15F2N3O4S
  • Average mass383.370 Da
  • Monoisotopic mass383.075134 Da
  • ChemSpider ID6229811

More details:

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

1-[(2,6-Difluorophenyl)sulfonyl]-4-(2-nitrophenyl)piperazine [ACD/IUPAC Name]
1-[(2,6-Difluorophényl)sulfonyl]-4-(2-nitrophényl)pipérazine [French] [ACD/IUPAC Name]
1-[(2,6-Difluorphenyl)sulfonyl]-4-(2-nitrophenyl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[(2,6-difluorophenyl)sulfonyl]-4-(2-nitrophenyl)- [ACD/Index Name]

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

ZINC06250280 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 535.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.5±32.9 °C
Index of Refraction: 1.615
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.55
ACD/KOC (pH 5.5): 1205.46
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.63
ACD/KOC (pH 7.4): 1206.14
Polar Surface Area: 95 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 260.3±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-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):  4.482
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.880E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5652
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1137  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5296
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6009
 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):  8.61E-006 Pa (6.46E-008 mm Hg)
  Log Koa (Koawin est  ): 11.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  0.0352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7066 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.335E+004
      Log Koc:  4.368 

 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 = 1.597 (BCF = 39.51)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.033E+006  hours   (2.93E+005 days)
    Half-Life from Model Lake : 7.672E+007  hours   (3.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00583         4.16         1000       
   Water     7.32            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.196           3.89e+004    0          
     Persistence Time: 5.9e+003 hr

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