ChemSpider 2D Image | 1,2,3,4-Tetrahydro-8-methoxy-N,N-dipropyl-2-naphthalenamine | C17H27NO

1,2,3,4-Tetrahydro-8-methoxy-N,N-dipropyl-2-naphthalenamine

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID167809

More details:






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

1,2,3,4-Tetrahydro-8-methoxy-N,N-dipropyl-2-naphthalenamine
2-Naphthalenamine, 1,2,3,4-tetrahydro-8-methoxy-N,N-dipropyl- [ACD/Index Name]
3897-94-7 [RN]
8-Méthoxy-N,N-dipropyl-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
8-Methoxy-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
8-Methoxy-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
8-methoxy-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine(8-OMe-DPAT)
119432-89-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 378.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 111.6±30.2 °C
Index of Refraction: 1.527
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 12.77
ACD/KOC (pH 7.4): 56.87
Polar Surface Area: 12 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 264.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000286 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):  54.04
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0705
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1719
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (Koawin est  ): 7.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  7.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.000567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 430.2715 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.898 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5153
      Log Koc:  3.712 

 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 = 2.533 (BCF = 341.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      72.29  hours   (3.012 days)
    Half-Life from Model Lake :      924.2  hours   (38.51 days)

 Removal In Wastewater Treatment:
    Total removal:              40.27  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.44  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00591         0.127        1000       
   Water     15.7            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  5.92            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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