ChemSpider 2D Image | N,N-Diethyl-5-hydroxy-6-methyl-2-aminotetralin | C15H23NO

N,N-Diethyl-5-hydroxy-6-methyl-2-aminotetralin

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID151261

More details:

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

1-Naphthalenol, 6-(diethylamino)-5,6,7,8-tetrahydro-2-methyl- [ACD/Index Name]
6-(Diéthylamino)-2-méthyl-5,6,7,8-tétrahydro-1-naphtalénol [French] [ACD/IUPAC Name]
6-(Diethylamino)-2-methyl-5,6,7,8-tetrahydro-1-naphthalenol [ACD/IUPAC Name]
6-(Diethylamino)-2-methyl-5,6,7,8-tetrahydro-1-naphthalinol [German] [ACD/IUPAC Name]
N,N-Diethyl-5-hydroxy-6-methyl-2-aminotetralin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 353.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 159.0±26.5 °C
Index of Refraction: 1.559
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.86
Polar Surface Area: 23 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 43.4±5.0 dyne/cm
Molar Volume: 222.4±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  25.21
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.539E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -5.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5899
   Biowin2 (Non-Linear Model)     :   0.1962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7604
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  0.000627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.0477 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 408.6134 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.847 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.844971 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.017 Min
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.4
      Log Koc:  2.551 

 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 = 2.062 (BCF = 115.4)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+004  hours   (999.2 days)
    Half-Life from Model Lake : 2.617E+005  hours   (1.091E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00273         0.0605       1000       
   Water     17.9            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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