ChemSpider 2D Image | (1R,2S)-5-Methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalenamine | C18H29NO

(1R,2S)-5-Methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID110269
  • defined stereocentres - 2 of 2 defined stereocentres


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

(1R,2S)-5-Méthoxy-1-méthyl-N,N-dipropyl-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(1R,2S)-5-Methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(1R,2S)-5-Methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(1R,2S)-5-methoxy-1-methyl-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-1-methyl-N,N-dipropyl-, (1R,2S)- [ACD/Index Name]
(1R,2S)-(5-Methoxy-1-methyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine
2-Naphthalenamine, 1,2,3,4-tetrahydro-5-methoxy-1-methyl-N,N-dipropyl-, (1R-cis)-
5-HMDPTME
5-Hydroxy-1-methyl-2-(di-n-propylamino)tetralin methyl ether
95999-11-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UH-232 [DBID]
UH 232 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 379.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 111.9±30.2 °C
Index of Refraction: 1.523
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 8.50
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 22.21
ACD/KOC (pH 7.4): 83.40
Polar Surface Area: 12 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 281.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000181 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):  19.8
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.786 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 :   1.78E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -3.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0916
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0920
 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):  0.0241 Pa (0.000181 mm Hg)
  Log Koa (Koawin est  ): 7.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00447 
       Mackay model           :  0.00985 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 431.6762 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.840 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): 0.00716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8697
      Log Koc:  3.939 

 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 = 2.854 (BCF = 715.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      56.28  hours   (2.345 days)
    Half-Life from Model Lake :      753.2  hours   (31.38 days)

 Removal In Wastewater Treatment:
    Total removal:              62.36  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.46  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00552         0.126        1000       
   Water     13.8            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  13.6            8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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