ChemSpider 2D Image | (3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid | C10H11F3N2O2

(3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid

  • Molecular FormulaC10H11F3N2O2
  • Average mass248.202 Da
  • Monoisotopic mass248.077255 Da
  • ChemSpider ID689174

More details:

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

(3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid
[3-(Trifluormethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]essigsäure [German] [ACD/IUPAC Name]
[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid [ACD/IUPAC Name]
1H-Indazole-1-acetic acid, 4,5,6,7-tetrahydro-3-(trifluoromethyl)- [ACD/Index Name]
2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
333309-21-0 [RN]
Acide [3-(trifluorométhyl)-4,5,6,7-tétrahydro-1H-indazol-1-yl]acétique [French] [ACD/IUPAC Name]
(3-Trifluoromethyl-4,5,6,7-tetrahydroindazol-1-yl)-acetic acid
[333309-21-0] [RN]
1H-indazole-1-acetic acid, 4,5,6,7-tetrahydro-3-(trifluoromethyl)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02732814 [DBID]
BAS 02104862 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 352.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 166.8±27.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 52.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.82
    ACD/LogD (pH 7.4): -1.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 160.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  1093
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  744.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -6.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2910
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5652
 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):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 8.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3442 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.1
      Log Koc:  2.104 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+005  hours   (7974 days)
    Half-Life from Model Lake : 2.088E+006  hours   (8.699E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.0401          6.06         1000       
   Water     23.2            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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