ChemSpider 2D Image | 1,2,3,4-Tetrahydro-2-butylisoquinoline | C13H19N

1,2,3,4-Tetrahydro-2-butylisoquinoline

  • Molecular FormulaC13H19N
  • Average mass189.297 Da
  • Monoisotopic mass189.151749 Da
  • ChemSpider ID363604

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

1,2,3,4-Tetrahydro-2-butylisoquinoline
2-Butyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-Butyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-Butyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-Butyl-1,2,3,4-tetrahydro-isoquinoline
92195-34-1 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-2-butyl-
Isoquinoline, 2-butyl-1,2,3,4-tetrahydro- [ACD/Index Name]
2-BUTYL-3,4-DIHYDRO-1H-ISOQUINOLINE
2-n-butyl-1,2,3,4-tetrahydroisoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC31753 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 273.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 108.8±15.6 °C
    Index of Refraction: 1.524
    Molar Refractivity: 60.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.40
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 15.13
    ACD/KOC (pH 7.4): 92.22
    Polar Surface Area: 3 Å2
    Polarizability: 24.0±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 197.9±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00296  (Modified Grain method)
    Subcooled liquid VP: 0.00669 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):  591.7
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -3.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6153
   Biowin2 (Non-Linear Model)     :   0.6268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1890
 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):  0.892 Pa (0.00669 mm Hg)
  Log Koa (Koawin est  ): 7.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-006 
       Octanol/air (Koa) model:  4.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  0.000385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8351 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8294
      Log Koc:  3.919 

 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 = 1.943 (BCF = 87.63)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      241.1  hours   (10.05 days)
    Half-Life from Model Lake :       2746  hours   (114.4 days)

 Removal In Wastewater Treatment:
    Total removal:              11.69  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.35  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            2.43         1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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