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Search term: MF = 'C_{8}H_{9}F_{3}N_{2}O'
ChemSpider 2D Image | [2-(Trifluoromethoxy)benzyl]hydrazine | C8H9F3N2O

[2-(Trifluoromethoxy)benzyl]hydrazine

  • Molecular FormulaC8H9F3N2O
  • Average mass206.165 Da
  • Monoisotopic mass206.066696 Da
  • ChemSpider ID16822197

More details:

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

[2-(Trifluormethoxy)benzyl]hydrazin [German] [ACD/IUPAC Name]
[2-(Trifluoromethoxy)benzyl]hydrazine [ACD/IUPAC Name]
[2-(Trifluorométhoxy)benzyl]hydrazine [French] [ACD/IUPAC Name]
1-{[2-(trifluoromethoxy)phenyl]methyl}hydrazine
Hydrazine, [[2-(trifluoromethoxy)phenyl]methyl]- [ACD/Index Name]
(2-(Trifluoromethoxy)benzyl)hydrazine
{[2-(trifluoromethoxy)phenyl]methyl}hydrazine
1-(2-(trifluoromethoxy)benzyl)hydrazine
2-Trifluoromethoxybenzylhydrazine
2-TRIFLUOROMETHOXY-BENZYL-HYDRAZINE
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 251.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 106.2±27.3 °C
Index of Refraction: 1.485
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.03
ACD/KOC (pH 7.4): 80.36
Polar Surface Area: 47 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 158.6±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0178  (Modified Grain method)
    Subcooled liquid VP: 0.0342 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):  1296
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3807e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.726E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2609
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.3530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6250
 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):  4.56 Pa (0.0342 mm Hg)
  Log Koa (Koawin est  ): 9.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-007 
       Octanol/air (Koa) model:  0.000284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.26E-005 
       Octanol/air (Koa) model:  0.0222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8849 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2122
      Log Koc:  3.327 

 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 = 0.650 (BCF = 4.463)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.064E+005  hours   (2.944E+004 days)
    Half-Life from Model Lake : 7.707E+006  hours   (3.211E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00947         7.36         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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