ChemSpider 2D Image | 2-(4-Isopropylbenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline | C21H27NO2

2-(4-Isopropylbenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID4054145

More details:

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

2-(4-Isopropylbenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-(4-Isopropylbenzyl)-6,7-diméthoxy-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-(4-Isopropylbenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
6,7-dimethoxy-2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
865281-47-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 134.3±17.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 98.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 34.57
    ACD/KOC (pH 5.5): 133.53
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1226.35
    ACD/KOC (pH 7.4): 4737.47
    Polar Surface Area: 22 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 303.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  7.512
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7605
   Biowin2 (Non-Linear Model)     :   0.8600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9592  (months      )
   Biowin4 (Primary Survey Model) :   3.1074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0566
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1114
 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):  0.000561 Pa (4.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.162 
       Mackay model           :  0.3 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2813 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.358E+005
      Log Koc:  5.133 

 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 = 2.971 (BCF = 935.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+006  hours   (5.585E+004 days)
    Half-Life from Model Lake : 1.462E+007  hours   (6.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00366         1.59         1000       
   Water     7.3             1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.4            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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