ChemSpider 2D Image | N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide | C17H18F3N3O

N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide

  • Molecular FormulaC17H18F3N3O
  • Average mass337.340 Da
  • Monoisotopic mass337.140198 Da
  • ChemSpider ID822198

More details:

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

benzamide, N,N-dimethyl-4-[4,5,6,7-tetrahydro-3-(trifluoromethyl)-1H-indazol-1-yl]- [ACD/Index Name]
N,N-Dimethyl-4-[3-(trifluormethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamid [German] [ACD/IUPAC Name]
N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzamide [ACD/IUPAC Name]
N,N-Diméthyl-4-[3-(trifluorométhyl)-4,5,6,7-tétrahydro-1H-indazol-1-yl]benzamide [French] [ACD/IUPAC Name]
620543-85-3 [RN]
N,N-dimethyl{4-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)]phenyl}carboxamide
N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzamide
N,N-Dimethyl-4-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-benzamide
N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

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

A3667/0155452 [DBID]
AF-399/42289927 [DBID]
MLS000581082 [DBID]
SMR000199573 [DBID]
ZINC00543809 [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: 440.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 220.0±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 414.01
    ACD/KOC (pH 5.5): 2599.31
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 414.01
    ACD/KOC (pH 7.4): 2599.31
    Polar Surface Area: 38 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 256.6±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  7.792
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3860
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7563
 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):  0.000348 Pa (2.61E-006 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.408 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3268 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.627E+004
      Log Koc:  4.211 

 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 = 1.984 (BCF = 96.33)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+009  hours   (2.046E+008 days)
    Half-Life from Model Lake : 5.357E+010  hours   (2.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       5.56e-007       5.66         1000       
   Water     4.83            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.511           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

    Click to predict properties on the Chemicalize site


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