ChemSpider 2D Image | 2-Acetyl-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide | C10H10F3N3OS

2-Acetyl-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide

  • Molecular FormulaC10H10F3N3OS
  • Average mass277.266 Da
  • Monoisotopic mass277.049652 Da
  • ChemSpider ID12926189

More details:

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

2-Acetyl-N-[2-(trifluormethyl)phenyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-Acetyl-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide [ACD/IUPAC Name]
2-Acétyl-N-[2-(trifluorométhyl)phényl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[thioxo[[2-(trifluoromethyl)phenyl]amino]methyl]hydrazide [ACD/Index Name]
1-acetamido-3-[2-(trifluoromethyl)phenyl]thiourea
669738-65-2 [RN]
MFCD04055611
N-({[2-(TRIFLUOROMETHYL)PHENYL]CARBAMOTHIOYL}AMINO)ACETAMIDE
N-[(thioxo{[2-(trifluoromethyl)phenyl]amino}methyl)amino]acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.576
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.35
    ACD/KOC (pH 5.5): 158.90
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.08
    ACD/KOC (pH 7.4): 153.81
    Polar Surface Area: 85 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 195.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.79E-006 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):  880.4
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  306.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3053
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0193  (months      )
   Biowin4 (Primary Survey Model) :   3.3787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2737
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.000905 Pa (6.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6763 E-12 cm3/molecule-sec
      Half-Life =     1.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224
      Log Koc:  2.350 

 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 = 0.450 (BCF = 2.82)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.465E+007  hours   (3.944E+006 days)
    Half-Life from Model Lake : 1.033E+009  hours   (4.302E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000109        29.6         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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