ChemSpider 2D Image | 7-Phenyl-1,2,3,4-tetrahydroisoquinoline | C15H15N

7-Phenyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC15H15N
  • Average mass209.286 Da
  • Monoisotopic mass209.120453 Da
  • ChemSpider ID30025

More details:

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

24464-41-3 [RN]
7-Phenyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
7-Phényl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
7-Phenyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-7-phenyl- [ACD/Index Name]
??? isoquinoline, 1,2,3,4-tetrahydro-7-phenyl-
MFCD16753954 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 366.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 188.2±20.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.69
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 2.65
    ACD/KOC (pH 7.4): 19.04
    Polar Surface Area: 12 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 197.6±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 9.37E-005 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):  400.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.844E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -5.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9845
   Biowin2 (Non-Linear Model)     :   0.9713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2190
 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):  0.0125 Pa (9.37E-005 mm Hg)
  Log Koa (Koawin est  ): 9.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000387 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0086 
       Mackay model           :  0.0188 
       Octanol/air (Koa) model:  0.03 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1610 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.917E+004
      Log Koc:  4.593 

 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 = 2.004 (BCF = 100.9)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+004  hours   (703.1 days)
    Half-Life from Model Lake : 1.842E+005  hours   (7675 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.0878          2.64         1000       
   Water     16.5            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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