ChemSpider 2D Image | (2E)-N-Phenyl-2-[2-(trifluoromethyl)benzylidene]hydrazinecarboxamide | C15H12F3N3O

(2E)-N-Phenyl-2-[2-(trifluoromethyl)benzylidene]hydrazinecarboxamide

  • Molecular FormulaC15H12F3N3O
  • Average mass307.271 Da
  • Monoisotopic mass307.093262 Da
  • ChemSpider ID7854451

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Phenyl-2-[2-(trifluormethyl)benzyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-Phenyl-2-[2-(trifluoromethyl)benzylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-Phényl-2-[2-(trifluorométhyl)benzylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, N-phenyl-2-[[2-(trifluoromethyl)phenyl]methylene]-, (2E)- [ACD/Index Name]
1-[2-(trifluoromethyl)benzylidene]-4-phenylsemicarbazide
2-(trifluoromethyl)benzaldehyde N-phenylsemicarbazone
3-PHENYL-1-[(E)-{[2-(TRIFLUOROMETHYL)PHENYL]METHYLIDENE}AMINO]UREA
N-{(1E)-2-[2-(trifluoromethyl)phenyl]-1-azavinyl}(phenylamino)carboxamide
Semicarbazide, 1-(2-trifluoromethyl)benzylidene-4-phenyl-

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

A1327/0060044 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.545
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.90
ACD/KOC (pH 5.5): 3664.22
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 662.64
ACD/KOC (pH 7.4): 3629.89
Polar Surface Area: 53 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 38.5±7.0 dyne/cm
Molar Volume: 242.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  2.549
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2089
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0292  (months      )
   Biowin4 (Primary Survey Model) :   3.1349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0857
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2285
 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):  0.000623 Pa (4.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.148 
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5278 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.082E+004
      Log Koc:  4.489 

 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 = 2.582 (BCF = 382.1)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.715E+006  hours   (1.131E+005 days)
    Half-Life from Model Lake : 2.962E+007  hours   (1.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00205         5.64         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.6             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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