ChemSpider 2D Image | 3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1,1,1-trifluoro-2-propanol | C12H14F3NO

3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1,1,1-trifluoro-2-propanol

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID3040868

More details:

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

2(1H)-Isoquinolineethanol, 3,4-dihydro-α-(trifluoromethyl)- [ACD/Index Name]
3-(3,4-Dihydro-2(1H)-isochinolinyl)-1,1,1-trifluor-2-propanol [German] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinoléinyl)-1,1,1-trifluoro-2-propanol [French] [ACD/IUPAC Name]
3-(3,4-Dihydro-2(1H)-isoquinolinyl)-1,1,1-trifluoro-2-propanol [ACD/IUPAC Name]
1,1,1-trifluoro-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,1,1-trifluoropropan-2-ol
3-[3,4-dihydro-2(1H)-isoquinolinyl]-1,1,1-trifluoro-2-propanol
478050-27-0 [RN]
MFCD02083027 [MDL number]

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

Bionet2_000471 [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: 328.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 152.3±27.9 °C
    Index of Refraction: 1.504
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 2.49
    ACD/KOC (pH 5.5): 23.69
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 64.32
    ACD/KOC (pH 7.4): 612.60
    Polar Surface Area: 23 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 195.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000199 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):  7168
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3790.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -7.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1185
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9746  (months      )
   Biowin4 (Primary Survey Model) :   2.9924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8767
 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):  0.0265 Pa (0.000199 mm Hg)
  Log Koa (Koawin est  ): 9.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  0.000545 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00407 
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.0417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8389 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  926.6
      Log Koc:  2.967 

 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 = 0.050 (BCF = 1.122)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+006  hours   (5.248E+004 days)
    Half-Life from Model Lake : 1.374E+007  hours   (5.725E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00567         6.78         1000       
   Water     27.4            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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