ChemSpider 2D Image | (1R)-1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline | C20H24ClNO2

(1R)-1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC20H24ClNO2
  • Average mass345.863 Da
  • Monoisotopic mass345.149567 Da
  • ChemSpider ID21240061

More details:

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

(1R)-1-[2-(4-Chlorophényl)éthyl]-6,7-diméthoxy-2-méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
(1R)-1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
(1R)-1-[2-(4-Chlorphenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
Isoquinoline, 1-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R)- [ACD/Index Name]
2154-02-1 [RN]
Methopholine
UNII-72L4ZT2W1P

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.5±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 8.86
ACD/KOC (pH 5.5): 34.05
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 452.45
ACD/KOC (pH 7.4): 1737.86
Polar Surface Area: 22 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 305.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  16.66
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8812  (months      )
   Biowin4 (Primary Survey Model) :   2.8074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3004
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2194
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 10.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.00413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 504.1229 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.276 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.643749 E-17 cm3/molecule-sec
      Half-Life =     0.041 Days (at 7E11 mol/cm3)
      Half-Life =     59.697 Min
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4814
      Log Koc:  3.682 

 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 = 2.549 (BCF = 353.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+004  hours   (1883 days)
    Half-Life from Model Lake : 4.931E+005  hours   (2.054E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0088          0.337        1000       
   Water     12.6            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  6.43            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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