ChemSpider 2D Image | 2-(3,5-Dichloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]hydrazinecarbothioamide | C13H9Cl2F3N4OS

2-(3,5-Dichloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]hydrazinecarbothioamide

  • Molecular FormulaC13H9Cl2F3N4OS
  • Average mass397.203 Da
  • Monoisotopic mass395.982635 Da
  • ChemSpider ID897748

More details:

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

2-(3,5-Dichlor-2-pyridinyl)-N-[4-(trifluormethoxy)phenyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(3,5-Dichloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]hydrazinecarbothioamide [ACD/IUPAC Name]
2-(3,5-Dichloro-2-pyridinyl)-N-[4-(trifluorométhoxy)phényl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(3,5-dichloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
[2-(3,5-dichloro(2-pyridyl))hydrazino]{[4-(trifluoromethoxy)phenyl]amino}methane-1-thione
2-(3,5-dichloropyridin-2-yl)-N-[4-(trifluoromethoxy)phenyl]hydrazinecarbothioamide

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

A2981/0125651 [DBID]
ZINC00720781 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 417.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 909.28
ACD/KOC (pH 5.5): 4564.81
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 906.17
ACD/KOC (pH 7.4): 4549.21
Polar Surface Area: 90 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 244.1±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.3477
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -11.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1393
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4404
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2898
 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):  8.77E-005 Pa (6.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  3.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.732 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1994 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+004
      Log Koc:  4.072 

 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 = 2.872 (BCF = 745.4)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.736E+010  hours   (7.235E+008 days)
    Half-Life from Model Lake : 1.894E+011  hours   (7.893E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       2.81e-007       6.9          1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.77e+003 hr

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