ChemSpider 2D Image | 1-[4-(Benzyloxy)-1-naphthyl]-2-(dibutylamino)ethanol | C27H35NO2

1-[4-(Benzyloxy)-1-naphthyl]-2-(dibutylamino)ethanol

  • Molecular FormulaC27H35NO2
  • Average mass405.572 Da
  • Monoisotopic mass405.266785 Da
  • ChemSpider ID361440

More details:

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

1-[4-(Benzyloxy)-1-naphthyl]-2-(dibutylamino)ethanol [ACD/IUPAC Name]
1-[4-(Benzyloxy)-1-naphthyl]-2-(dibutylamino)ethanol [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-1-naphtyl]-2-(dibutylamino)éthanol [French] [ACD/IUPAC Name]
1-Naphthalenemethanol, α-[(dibutylamino)methyl]-4-(phenylmethoxy)- [ACD/Index Name]
5431-13-0 [RN]

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

NSC13489 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 295.9±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 127.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 59.63
ACD/KOC (pH 5.5): 100.79
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 2027.83
ACD/KOC (pH 7.4): 3427.76
Polar Surface Area: 33 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 378.6±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 3.15E-011 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):  0.101
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -10.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9848
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3465
 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):  4.2E-009 Pa (3.15E-011 mm Hg)
  Log Koa (Koawin est  ): 17.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  714 
       Octanol/air (Koa) model:  4.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2705 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.266E+005
      Log Koc:  5.917 

 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 = 3.569 (BCF = 3704)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.23E+009  hours   (1.346E+008 days)
    Half-Life from Model Lake : 3.524E+010  hours   (1.468E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0339          1.09         1000       
   Water     5.23            360          1000       
   Soil      35.7            720          1000       
   Sediment  59.1            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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