ChemSpider 2D Image | (R)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline | C17H23NO

(R)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID8300823

  • defined stereocentres - 1 of 1 defined stereocentres

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

(1R)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisochinolin [German] [ACD/IUPAC Name]
(1R)-1-(4-Méthoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoléine [French] [ACD/IUPAC Name]
(1R)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline [ACD/IUPAC Name]
(1R)-1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]isoquinoline
(R)-(+)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
(R)-1-(4-Methoxybenzyl)-1,2,3,4,5,6,7,8-octahydroisoquinoline
(R)-1,2,3,4,5,6,7,8-Octahydro-1-((4-methoxyphenyl)methyl)isoquinoline
250-145-0 [EINECS]
30356-08-2 [RN]
Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-, (1R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

539007_ALDRICH [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 394.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 165.6±13.2 °C
    Index of Refraction: 1.567
    Molar Refractivity: 78.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.91
    ACD/LogD (pH 7.4): 1.61
    ACD/BCF (pH 7.4): 2.31
    ACD/KOC (pH 7.4): 11.34
    Polar Surface Area: 21 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 240.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-006  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  26.92
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0723
 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):  0.00671 Pa (5.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000447 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0159 
       Mackay model           :  0.0345 
       Octanol/air (Koa) model:  0.0907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.3254 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.143E+004
      Log Koc:  4.711 

 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 = 2.826 (BCF = 670)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5134  hours   (213.9 days)
    Half-Life from Model Lake : 5.615E+004  hours   (2339 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00748         0.189        1000       
   Water     14.8            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  13.3            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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