ChemSpider 2D Image | N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-3-(trifluoromethyl)aniline | C19H20F3N5

N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-3-(trifluoromethyl)aniline

  • Molecular FormulaC19H20F3N5
  • Average mass375.391 Da
  • Monoisotopic mass375.167084 Da
  • ChemSpider ID4306686

More details:






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

1H-Tetrazole-5-methanamine, 1-(2,6-dimethylphenyl)-α,α-dimethyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-3-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]-2-propanyl}-3-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-{2-[1-(2,6-Diméthylphényl)-1H-tétrazol-5-yl]-2-propanyl}-3-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
N-{2-[1-(2,6-Dimethylphenyl)-1H-tetrazol-5-yl]propan-2-yl}-3-(trifluoromethyl)aniline
305866-88-0 [RN]
c19h20f3n5
N-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propan-2-yl]-3-(trifluoromethyl)aniline

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

ZINC04254213 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 514.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 98.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3262.12
ACD/KOC (pH 5.5): 11388.04
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3264.97
ACD/KOC (pH 7.4): 11397.98
Polar Surface Area: 56 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 298.4±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 8.51E-007 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):  1.243
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.272E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2599
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3599  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6328  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3013
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3467
 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):  0.000113 Pa (8.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  32.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7756 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.619E+006
      Log Koc:  6.418 

 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 = 2.495 (BCF = 312.4)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.363E+008  hours   (1.818E+007 days)
    Half-Life from Model Lake :  4.76E+009  hours   (1.983E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       9.87e-006       15.3         1000       
   Water     3.91            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.48            3.89e+004    0          
     Persistence Time: 8.24e+003 hr




                    

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