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Search term: MF = 'C_{21}H_{31}N'
ChemSpider 2D Image | 3,3,5,5-Tetramethyl-N-(2-methylphenyl)-1,2,3,4,5,6,7,8-octahydro-2-naphthalenamine | C21H31N

3,3,5,5-Tetramethyl-N-(2-methylphenyl)-1,2,3,4,5,6,7,8-octahydro-2-naphthalenamine

  • Molecular FormulaC21H31N
  • Average mass297.478 Da
  • Monoisotopic mass297.245636 Da
  • ChemSpider ID2106262

More details:

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

2-Naphthalenamine, 1,2,3,4,5,6,7,8-octahydro-3,3,5,5-tetramethyl-N-(2-methylphenyl)- [ACD/Index Name]
3,3,5,5-Tétraméthyl-N-(2-méthylphényl)-1,2,3,4,5,6,7,8-octahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-N-(2-methylphenyl)-1,2,3,4,5,6,7,8-octahydro-2-naphthalenamine [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-N-(2-methylphenyl)-1,2,3,4,5,6,7,8-octahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2-methylphenyl)(3,3,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl)amine
(3,3,5,5-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-naphthalen-2-yl)-o-tolyl-amine
216391-41-2 [RN]
3,3,5,5-tetramethyl-N-(2-methylphenyl)-1,2,3,4,5,6,7,8-octahydronaphthalen-2-amine
3,3,5,5-tetramethyl-N-(2-methylphenyl)-1,2,4,6,7,8-hexahydronaphthalen-2-amine

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 411.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 208.6±21.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 95.2±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.42
    ACD/LogD (pH 5.5): 6.50
    ACD/BCF (pH 5.5): 43087.45
    ACD/KOC (pH 5.5): 59325.00
    ACD/LogD (pH 7.4): 6.79
    ACD/BCF (pH 7.4): 85138.82
    ACD/KOC (pH 7.4): 117223.46
    Polar Surface Area: 12 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 37.8±5.0 dyne/cm
    Molar Volume: 299.7±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-006  (Modified Grain method)
    Subcooled liquid VP: 3.46E-005 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):  0.008209
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079662 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -2.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0590
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9077  (months      )
   Biowin4 (Primary Survey Model) :   2.9347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0083
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7426
 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):  0.00461 Pa (3.46E-005 mm Hg)
  Log Koa (Koawin est  ): 9.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00065 
       Octanol/air (Koa) model:  0.00244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0495 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.0124 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.526E+004
      Log Koc:  4.979 

 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 = 4.471 (BCF = 2.957e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.87  hours   (1.036 days)
    Half-Life from Model Lake :      415.9  hours   (17.33 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00266         0.253        1000       
   Water     1.5             1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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