ChemSpider 2D Image | Metofoline | C20H24ClNO2

Metofoline

  • Molecular FormulaC20H24ClNO2
  • Average mass345.863 Da
  • Monoisotopic mass345.149567 Da
  • ChemSpider ID15678

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

1-(2-(4-Chlorophenyl)ethyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
1-[2-(4-Chlorophényl)éthyl]-6,7-diméthoxy-2-méthyl-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
1-[2-(4-Chlorophenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
1-[2-(4-Chlorphenyl)ethyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
1250
14415-95-3 [RN]
180003-15-0 [RN]
2154-02-1 [RN]
72L4ZT2W1P
Isoquinoline, 1-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

958H0E3A4Y [DBID]
UNII:958H0E3A4Y [DBID]
AIDS127560 [DBID]
AIDS-127560 [DBID]
NIH 7672 [DBID]
NSC 169889 [DBID]
NSC169889 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2635 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2154021; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-007  (Modified Grain method)
    MP  (exp database):  110.5 deg C
    Subcooled liquid VP: 2.3E-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):  4.683
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -7.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.3798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7075  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0065
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4008
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8026 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387E+005
      Log Koc:  5.142 

 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 = 3.046 (BCF = 1111)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+006  hours   (8.576E+004 days)
    Half-Life from Model Lake : 2.245E+007  hours   (9.356E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000819        1.58         1000       
   Water     3.23            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  11.4            3.89e+004    0          
     Persistence Time: 8.78e+003 hr




                    

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