ChemSpider 2D Image | N-Methyl-2-(1-pyrrolidinylmethyl)-1,2,3,4-tetrahydro-2-naphthalenamine | C16H24N2

N-Methyl-2-(1-pyrrolidinylmethyl)-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC16H24N2
  • Average mass244.375 Da
  • Monoisotopic mass244.193954 Da
  • ChemSpider ID2050074

More details:

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

2-Naphthalenamine, 1,2,3,4-tetrahydro-N-methyl-2-(1-pyrrolidinylmethyl)- [ACD/Index Name]
885951-06-4 [RN]
Methyl-(2-pyrrolidin-1-ylmethyl-1,2,3,4-tetrahydro-naphthalen-2-yl)-amine
N-Méthyl-2-(1-pyrrolidinylméthyl)-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
N-Methyl-2-(1-pyrrolidinylmethyl)-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
N-Methyl-2-(1-pyrrolidinylmethyl)-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
N-Methyl-2-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
1,2,3,4-TETRAHYDRO-N-METHYL-2-(1-PYRROLIDINYLMETHYL)-2-NAPHTHALENAMINE
2-NAPHTHALENAMINE,1,2,3,4-TETRAHYDRO-N-METHYL-2-(1-PYRROLIDINYLMETHYL)-
N-METHYL-2-(PYRROLIDIN-1-YLMETHYL)-3,4-DIHYDRO-1H-NAPHTHALEN-2-AMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 359.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 137.1±16.9 °C
Index of Refraction: 1.577
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 15 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 230.8±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  492.6
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3651.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -7.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5052
   Biowin2 (Non-Linear Model)     :   0.1049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0669  (months      )
   Biowin4 (Primary Survey Model) :   2.9599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6747
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 10.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0466 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.877E+004
      Log Koc:  4.688 

 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 = 1.753 (BCF = 56.61)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+006  hours   (6.475E+004 days)
    Half-Life from Model Lake : 1.695E+007  hours   (7.063E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00276         1.55         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.407           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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