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Search term: 152148-63-5 (Found by approved synonym)
ChemSpider 2D Image | (R)-2-(Benzofuran-6-yl)-N-((5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-N-methylethanamine | C23H27NO2

(R)-2-(Benzofuran-6-yl)-N-((5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-N-methylethanamine

  • Molecular FormulaC23H27NO2
  • Average mass349.466 Da
  • Monoisotopic mass349.204193 Da
  • ChemSpider ID8103965

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-2-(Benzofuran-6-yl)-N-((5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl)-N-methylethanamine
152148-63-5 [RN]
2-(1-Benzofuran-6-yl)-N-{[(1R)-5-méthoxy-1,2,3,4-tétrahydro-1-naphtalényl]méthyl}-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-(1-Benzofuran-6-yl)-N-{[(1R)-5-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl]methyl}-N-methylethanamine [ACD/IUPAC Name]
2-(1-Benzofuran-6-yl)-N-{[(1R)-5-methoxy-1,2,3,4-tetrahydro-1-naphthalinyl]methyl}-N-methylethanamin [German] [ACD/IUPAC Name]
6-Benzofuranethanamine, N-methyl-N-[[(1R)-1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl]methyl]- [ACD/Index Name]
(2-Benzofuran-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
2-(1-benzofuran-6-yl)-N-{[(1R)-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methyl}-N-methylethanamine
A-80426
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL268258/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 7.86
ACD/KOC (pH 5.5): 22.58
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 214.07
ACD/KOC (pH 7.4): 615.24
Polar Surface Area: 26 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 315.7±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 4.34E-007 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):  0.5155
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6718
   Biowin2 (Non-Linear Model)     :   0.4509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8894  (months      )
   Biowin4 (Primary Survey Model) :   2.9271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1334
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4963
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.3616 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.413E+006
      Log Koc:  6.383 

 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 = 3.890 (BCF = 7767)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.288E+005  hours   (2.203E+004 days)
    Half-Life from Model Lake : 5.768E+006  hours   (2.404E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00757         1.02         1000       
   Water     2.89            1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  53.9            1.3e+004     0          
     Persistence Time: 4.19e+003 hr

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