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ChemSpider 2D Image | N'-{[3,5-Bis(trifluoromethyl)phenyl]sulfonyl}-2-pyridinecarbohydrazonamide | C14H10F6N4O2S

N'-{[3,5-Bis(trifluoromethyl)phenyl]sulfonyl}-2-pyridinecarbohydrazonamide

  • Molecular FormulaC14H10F6N4O2S
  • Average mass412.310 Da
  • Monoisotopic mass412.042877 Da
  • ChemSpider ID2020679

More details:

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

Benzenesulfonic acid, 3,5-bis(trifluoromethyl)-, 2-(amino-2-pyridinylmethylene)hydrazide [ACD/Index Name]
N'-{[3,5-Bis(trifluormethyl)phenyl]sulfonyl}-2-pyridincarbohydrazonamid [German] [ACD/IUPAC Name]
N'-{[3,5-Bis(trifluoromethyl)phenyl]sulfonyl}-2-pyridinecarbohydrazonamide [ACD/IUPAC Name]
N'-{[3,5-Bis(trifluorométhyl)phényl]sulfonyl}-2-pyridinecarbohydrazonamide [French] [ACD/IUPAC Name]
N'1-imino(2-pyridyl)methyl-3,5-di(trifluoromethyl)benzene-1-sulfonohydrazide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 466.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±31.5 °C
Index of Refraction: 1.551
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 30.41
ACD/KOC (pH 5.5): 281.84
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.56
ACD/KOC (pH 7.4): 14.49
Polar Surface Area: 106 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 260.2±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 7.41E-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):  25.43
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6442
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0479  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6853  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3862
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  9.88E-005 Pa (7.41E-007 mm Hg)
  Log Koa (Koawin est  ): 12.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.523 
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8247 E-12 cm3/molecule-sec
      Half-Life =    12.970 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.386E+006
      Log Koc:  6.142 

 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 = 1.107 (BCF = 12.8)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+009  hours   (5.344E+007 days)
    Half-Life from Model Lake : 1.399E+010  hours   (5.829E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       7.64e-006       311          1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

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