ChemSpider 2D Image | 5-({[2-(4-Biphenylyl)ethyl](methyl)amino}methyl)-5,6,7,8-tetrahydro-2-naphthalenol | C26H29NO

5-({[2-(4-Biphenylyl)ethyl](methyl)amino}methyl)-5,6,7,8-tetrahydro-2-naphthalenol

  • Molecular FormulaC26H29NO
  • Average mass371.515 Da
  • Monoisotopic mass371.224915 Da
  • ChemSpider ID117186

More details:

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

2-Naphthalenol, 5-(((2-(1,1'-biphenyl)-4-ylethyl)methylamino)methyl)-5,6,7,8-tetrahydro-
2-Naphthalenol, 5-[[(2-[1,1'-biphenyl]-4-ylethyl)methylamino]methyl]-5,6,7,8-tetrahydro- [ACD/Index Name]
5-({[2-(4-Biphénylyl)éthyl](méthyl)amino}méthyl)-5,6,7,8-tétrahydro-2-naphtalénol [French] [ACD/IUPAC Name]
5-({[2-(4-Biphenylyl)ethyl](methyl)amino}methyl)-5,6,7,8-tetrahydro-2-naphthalenol [ACD/IUPAC Name]
5-({[2-(4-Biphenylyl)ethyl](methyl)amino}methyl)-5,6,7,8-tetrahydro-2-naphthalinol [German] [ACD/IUPAC Name]
146667-75-6 [RN]
6-Hydroxy-N-methyl-N-(2-(4-phenylphenyl)ethyl)-1,2,3,4-tetrahydro-1-naphthalene methanamine
6-Hydroxy-N-methyl-N-(2-[4-phenylphenyl]ethyl)-1, 2,3,4-tetrahydro-1-napthalene methanamine
A60586

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

A 60586 [DBID]
A-60586 [DBID]
AIDS009653 [DBID]
AIDS-009653 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 284.1±28.8 °C
Index of Refraction: 1.603
Molar Refractivity: 116.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 25.12
ACD/KOC (pH 5.5): 52.11
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 701.68
ACD/KOC (pH 7.4): 1455.89
Polar Surface Area: 23 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 338.5±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.79E-009 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):  0.3954
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-012  atm-m3/mole
   Group Method:   2.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.953E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -9.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7733
   Biowin2 (Non-Linear Model)     :   0.4873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   2.8627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2976
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6776
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  8.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0010 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.374E+007
      Log Koc:  7.528 

 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 = 4.396 (BCF = 2.491e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.426E+009  hours   (2.261E+008 days)
    Half-Life from Model Lake : 5.919E+010  hours   (2.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00033         1.26         1000       
   Water     1.5             1.44e+003    1000       
   Soil      44              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

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