Found 590 results

Search term: MF = 'C_{9}H_{10}F_{3}N_{3}'
ChemSpider 2D Image | (1E)-3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-triazene | C9H10F3N3

(1E)-3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-triazene

  • Molecular FormulaC9H10F3N3
  • Average mass217.191 Da
  • Monoisotopic mass217.082687 Da
  • ChemSpider ID89090

  • Double-bond stereo - Double-bond stereo

More details:

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

3-(4-Trifluoromethylphenyl)-1,1-dimethyltriazene
(1E)-3,3-Dimethyl-1-[4-(trifluormethyl)phenyl]-1-triazen [German] [ACD/IUPAC Name]
(1E)-3,3-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1-triazene [ACD/IUPAC Name]
(1E)-3,3-Diméthyl-1-[4-(trifluorométhyl)phényl]-1-triazène [French] [ACD/IUPAC Name]
(1E)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]triaz-1-ene
1-Triazene, 3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]-, (1E)- [ACD/Index Name]
1-Triazene, 3,3-dimethyl-1-(4-(trifluoromethyl)phenyl)-
3,3-dimethyl-1-(4-(trifluoromethyl)phenyl)triaz-1-ene
3,3-Dimethyl-1-(α,α,α-trifluoro-p-tolyl)triazene
59708-16-6 [RN]
More...

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

BRN 4184921 [DBID]
NSC157033 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 88.8±30.1 °C
Index of Refraction: 1.477
Molar Refractivity: 51.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.91
ACD/KOC (pH 5.5): 2444.22
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.91
ACD/KOC (pH 7.4): 2444.23
Polar Surface Area: 28 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 28.9±7.0 dyne/cm
Molar Volume: 181.5±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) =  3.37
    Log Kow (Exper. database match) =  4.00
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.092  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.67
       log Kow used: 4.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (exp database)
  Log Kaw used:  -3.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1237
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2062  (months      )
   Biowin4 (Primary Survey Model) :   3.2600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1518
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  11.5 Pa (0.0864 mm Hg)
  Log Koa (Koawin est  ): 7.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-007 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-006 
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6465 E-12 cm3/molecule-sec
      Half-Life =     4.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1029
      Log Koc:  3.012 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      186.7  hours   (7.778 days)
    Half-Life from Model Lake :       2160  hours   (90 days)

 Removal In Wastewater Treatment:
    Total removal:              30.22  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.71  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             97           1000       
   Water     13              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement