ChemSpider 2D Image | 1-(1-Octyn-1-yl)-2-phenyl-1,2,3,4-tetrahydroisoquinoline | C23H27N

1-(1-Octyn-1-yl)-2-phenyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC23H27N
  • Average mass317.467 Da
  • Monoisotopic mass317.214355 Da
  • ChemSpider ID9891419

More details:

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

1-(1-Octin-1-yl)-2-phenyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
1-(1-Octyn-1-yl)-2-phényl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1-(1-Octyn-1-yl)-2-phenyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
1-(Oct-1-yn-1-yl)-2-phenyl-1,2,3,4-tetrahydroisoquinoline
823814-02-4 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-1-(1-octyn-1-yl)-2-phenyl- [ACD/Index Name]
1-(OCT-1-YN-1-YL)-2-PHENYL-3,4-DIHYDRO-1H-ISOQUINOLINE
ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-1-(1-OCTYNYL)-2-PHENYL-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 206.3±25.6 °C
Index of Refraction: 1.595
Molar Refractivity: 102.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.91
ACD/BCF (pH 5.5): 104317.41
ACD/KOC (pH 5.5): 135898.14
ACD/LogD (pH 7.4): 6.91
ACD/BCF (pH 7.4): 104739.52
ACD/KOC (pH 7.4): 136448.05
Polar Surface Area: 3 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 301.0±5.0 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) =  7.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  0.007545
       log Kow used: 7.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041761 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.15  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.6219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0415
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3555
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 11.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.9641 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.404E+005
      Log Koc:  5.924 

 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 = 4.600 (BCF = 3.982e+004)
       log Kow used: 7.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      515.7  hours   (21.49 days)
    Half-Life from Model Lake :       5775  hours   (240.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.0181          1.19         1000       
   Water     2.07            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.1            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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