ChemSpider 2D Image | 2-[(2-Methyl-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline | C19H20N2

2-[(2-Methyl-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC19H20N2
  • Average mass276.375 Da
  • Monoisotopic mass276.162659 Da
  • ChemSpider ID668860

More details:

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

2-[(2-Methyl-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-[(2-Méthyl-1H-indol-3-yl)méthyl]-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-[(2-Methyl-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-2-[(2-methyl-1H-indol-3-yl)methyl]- [ACD/Index Name]
2-[(2-methyl-1H-indol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

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

Maybridge3_002370 [DBID]
MLS000532769 [DBID]
SMR000140207 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 455.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.0±27.3 °C
Index of Refraction: 1.677
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 14.95
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 160.65
ACD/KOC (pH 7.4): 688.19
Polar Surface Area: 19 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 234.3±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  76.95
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -9.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5200
   Biowin2 (Non-Linear Model)     :   0.1208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1839  (months      )
   Biowin4 (Primary Survey Model) :   3.0239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2351
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6305
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 12.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.2441 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.564 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.403E+005
      Log Koc:  5.733 

 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 = 2.318 (BCF = 208)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.635E+007  hours   (1.931E+006 days)
    Half-Life from Model Lake : 5.056E+008  hours   (2.107E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000171        0.852        1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.13            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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