ChemSpider 2D Image | 3-Methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenamine | C15H23NO

3-Methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenamine

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID9260833

More details:

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

2-Naphthalenamine, 5,6,7,8-tetrahydro-3-methoxy-5,5,8,8-tetramethyl- [ACD/Index Name]
3-Méthoxy-5,5,8,8-tétraméthyl-5,6,7,8-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
3-Methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
3-Methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
3-methoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine
3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine
457065-49-5 [RN]
DS-9324
MFCD12828609 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 343.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 152.4±21.1 °C
    Index of Refraction: 1.519
    Molar Refractivity: 72.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1073.09
    ACD/KOC (pH 5.5): 4675.37
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1489.83
    ACD/KOC (pH 7.4): 6491.08
    Polar Surface Area: 35 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 239.4±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  2.05
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-007  atm-m3/mole
   Group Method:   9.74E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.875E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -4.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1668
   Biowin2 (Non-Linear Model)     :   0.0320
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0662  (months      )
   Biowin4 (Primary Survey Model) :   3.1729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7609
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 9.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.0952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3248 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2180
      Log Koc:  3.338 

 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 = 3.045 (BCF = 1109)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      919.8  hours   (38.33 days)
    Half-Life from Model Lake : 1.016E+004  hours   (423.4 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.029           1.26         1000       
   Water     9.88            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  22.2            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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