ChemSpider 2D Image | 1,1-Dimethyl-2-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydrazine | C11H13F3N2

1,1-Dimethyl-2-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydrazine

  • Molecular FormulaC11H13F3N2
  • Average mass230.230 Da
  • Monoisotopic mass230.103088 Da
  • ChemSpider ID256648

More details:






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

1,1-Dimethyl-2-{1-[3-(trifluormethyl)phenyl]ethyliden}hydrazin [German] [ACD/IUPAC Name]
1,1-Dimethyl-2-{1-[3-(trifluoromethyl)phenyl]ethylidene}hydrazine [ACD/IUPAC Name]
1,1-Diméthyl-2-{1-[3-(trifluorométhyl)phényl]éthylidène}hydrazine [French] [ACD/IUPAC Name]
Ethanone, 1-[3-(trifluoromethyl)phenyl]-, 2,2-dimethylhydrazone [ACD/Index Name]

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

NSC155406 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 250.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.2±30.1 °C
Index of Refraction: 1.463
Molar Refractivity: 57.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.64
ACD/KOC (pH 5.5): 732.58
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.81
ACD/KOC (pH 7.4): 734.32
Polar Surface Area: 16 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 26.2±7.0 dyne/cm
Molar Volume: 208.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0523  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.53
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.112E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -2.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1175
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1774  (months      )
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1134
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2156
 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):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 6.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  7.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  6.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3470 E-12 cm3/molecule-sec
      Half-Life =     3.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.813E+004
      Log Koc:  4.258 

 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 = 2.177 (BCF = 150.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.01  hours
    Half-Life from Model Lake :      378.2  hours   (15.76 days)

 Removal In Wastewater Treatment:
    Total removal:              21.32  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.32  percent
    Total to Air:                1.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            76.7         1000       
   Water     11.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  1.87            1.3e+004     0          
     Persistence Time: 1.58e+003 hr




                    

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