ChemSpider 2D Image | (S)-1-Methyl-1,2,3,4-tetrahydroisoquinoline | C10H13N

(S)-1-Methyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID9380907

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-1-Methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
(1S)-1-Méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(1S)-1-Methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
(S)-1-Methyl-1,2,3,4-tetrahydroisoquinoline
64982-61-2 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-1-methyl-, (1S)- [ACD/Index Name]
(-)-1-methyl-1,2,3,4-tetrahydroisoquinoline
(s)-1-methyl-1,2,3,4-tetrahydro-isoquinoline
1-Methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
4965-09-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

e2 [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: 239.3±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.6±3.0 kJ/mol
    Flash Point: 100.0±14.2 °C
    Index of Refraction: 1.522
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): -0.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.76
    Polar Surface Area: 12 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 33.2±3.0 dyne/cm
    Molar Volume: 152.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0202  (Modified Grain method)
    Subcooled liquid VP: 0.0336 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):  1.125e+004
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4150.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8860
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2950
   Biowin6 (MITI Non-Linear Model):   0.2433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3434
 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):  4.48 Pa (0.0336 mm Hg)
  Log Koa (Koawin est  ): 6.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-007 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-005 
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  8.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.8726 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1715
      Log Koc:  3.234 

 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 = 0.967 (BCF = 9.271)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      820.6  hours   (34.19 days)
    Half-Life from Model Lake :       9054  hours   (377.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           2.6          1000       
   Water     30              360          1000       
   Soil      69.5            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 427 hr

    Click to predict properties on the Chemicalize site


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