ChemSpider 2D Image | 2-(2-Hydroxy-5-methylbenzoyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide | C16H14F3N3O2S

2-(2-Hydroxy-5-methylbenzoyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide

  • Molecular FormulaC16H14F3N3O2S
  • Average mass369.362 Da
  • Monoisotopic mass369.075867 Da
  • ChemSpider ID2102675

More details:

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

2-(2-Hydroxy-5-methylbenzoyl)-N-[2-(trifluormethyl)phenyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-(2-Hydroxy-5-methylbenzoyl)-N-[2-(trifluoromethyl)phenyl]hydrazinecarbothioamide [ACD/IUPAC Name]
2-(2-Hydroxy-5-méthylbenzoyl)-N-[2-(trifluorométhyl)phényl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-methyl-, 2-[thioxo[[2-(trifluoromethyl)phenyl]amino]methyl]hydrazide [ACD/Index Name]
1-[(2-HYDROXY-5-METHYLBENZOYL)AMINO]-3-[2-(TRIFLUOROMETHYL)PHENYL]THIOUREA

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

ZINC01040837 [DBID]

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: 1.636
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.68
ACD/KOC (pH 5.5): 2333.65
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 271.65
ACD/KOC (pH 7.4): 1777.33
Polar Surface Area: 105 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 255.6±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-012  (Modified Grain method)
    Subcooled liquid VP: 8.5E-010 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):  4.317
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.239E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4319
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7973  (months      )
   Biowin4 (Primary Survey Model) :   3.2170  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6909
 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):  1.13E-007 Pa (8.5E-010 mm Hg)
  Log Koa (Koawin est  ): 15.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.5 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0929 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5714
      Log Koc:  3.757 

 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 = 2.563 (BCF = 365.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.84E+009  hours   (1.6E+008 days)
    Half-Life from Model Lake : 4.189E+010  hours   (1.746E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00201         5.57         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.4             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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