ChemSpider 2D Image | 5-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline | C10H10F3N

5-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC10H10F3N
  • Average mass201.188 Da
  • Monoisotopic mass201.076538 Da
  • ChemSpider ID13397390

More details:

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

5-(Trifluormethyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
5-(Trifluorométhyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
5-(Trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-5-(trifluoromethyl)- [ACD/Index Name]
215788-34-4 [RN]
5-(Trifluoromethyl)-1,2,3,4-Tetrahydroisoquinoline Hydrochloride
5-Trifluoromethyl-1,2,3,4-tetrahydroisoquinoline
5-TRIFLUOROMETHYL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE 1HCL SALT
CS-17321
MFCD05861552 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 217.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.4±3.0 kJ/mol
    Flash Point: 85.3±25.9 °C
    Index of Refraction: 1.476
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 1.29
    ACD/KOC (pH 7.4): 14.90
    Polar Surface Area: 12 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 28.6±3.0 dyne/cm
    Molar Volume: 165.8±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0315  (Modified Grain method)
    Subcooled liquid VP: 0.0492 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):  2129
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -3.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3398
   Biowin2 (Non-Linear Model)     :   0.0212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1320
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4779
 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):  6.56 Pa (0.0492 mm Hg)
  Log Koa (Koawin est  ): 6.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  5.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-005 
       Mackay model           :  3.66E-005 
       Octanol/air (Koa) model:  4.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7055 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.913 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7555
      Log Koc:  3.878 

 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 = 1.387 (BCF = 24.38)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.7  hours   (6.152 days)
    Half-Life from Model Lake :       1730  hours   (72.07 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.74  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           11.8         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  0.239           1.3e+004     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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