ChemSpider 2D Image | 1-(4-Methoxybenzyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline | C18H25NO

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

  • Molecular FormulaC18H25NO
  • Average mass271.397 Da
  • Monoisotopic mass271.193604 Da
  • ChemSpider ID316203

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

1-(4-Methoxybenzyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisochinolin [German] [ACD/IUPAC Name]
1-(4-Méthoxybenzyl)-2-méthyl-1,2,3,4,5,6,7,8-octahydroisoquinoléine [French] [ACD/IUPAC Name]
1-(4-Methoxybenzyl)-2-methyl-1,2,3,4,5,6,7,8-octahydroisoquinoline [ACD/IUPAC Name]
1-(4-METHOXY-BENZYL)-2-METHYL-1,2,3,4,5,6,7,8-OCTAHYDRO-ISOQUINOLINE
1,2,3,4,5,6,7,8-Octahydro-1-[(4-methoxyphenyl)methyl]-2-methylisoquinoline
254-226-1 [EINECS]
38969-65-2 [RN]
Isoquinoline, 1,2,3,4,5,6,7,8-octahydro-1-[(4-methoxyphenyl)methyl]-2-methyl- [ACD/Index Name]
(1)-1,2,3,4,5,6,7,8-OCTAHYDRO-1-((4-METHOXYPHENYL)METHYL)-2-METHYLISOQUINOLINE
1-[(4-METHOXYPHENYL)METHYL]-2-METHYL-3,4,5,6,7,8-HEXAHYDRO-1H-ISOQUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_004845 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 397.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 117.0±24.7 °C
Index of Refraction: 1.567
Molar Refractivity: 83.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 6.35
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 30.39
ACD/KOC (pH 7.4): 138.55
Polar Surface Area: 12 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 255.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-006  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  14.81
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9877 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -4.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.4396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2116  (months      )
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1239
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4040
 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):  0.00889 Pa (6.67E-005 mm Hg)
  Log Koa (Koawin est  ): 9.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.000923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  0.0687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5902 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.388E+004
      Log Koc:  4.805 

 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 = 2.989 (BCF = 974.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2407  hours   (100.3 days)
    Half-Life from Model Lake :  2.64E+004  hours   (1100 days)

 Removal In Wastewater Treatment:
    Total removal:              69.96  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00455         0.188        1000       
   Water     10.4            1.44e+003    1000       
   Soil      69.8            2.88e+003    1000       
   Sediment  19.9            1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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