ChemSpider 2D Image | (S)-1,2,3,4-Tetrahydronaphthalen-2-amine | C10H13N

(S)-1,2,3,4-Tetrahydronaphthalen-2-amine

  • Molecular FormulaC10H13N
  • Average mass147.217 Da
  • Monoisotopic mass147.104797 Da
  • ChemSpider ID8139730

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1,2,3,4-Tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(2S)-1,2,3,4-Tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(2S)-1,2,3,4-Tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2S)-1,2,3,4-Tetrahydronaphthalen-2-amine
(S)-1,2,3,4-Tetrahydronaphthalen-2-amine
(S)-1,2,3,4-Tetrahydro-naphthalen-2-ylamine
21880-87-5 [RN]
2-Naphthalenamine, 1,2,3,4-tetrahydro-, (2S)- [ACD/Index Name]
(2S)-tetralin-2-amine
(R)-1,2,3,4-tetrahydro-2-naphthylamine
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 250.7±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 111.6±19.6 °C
    Index of Refraction: 1.561
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 143.8±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) =  2.19
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.02  (Modified Grain method)
    Subcooled liquid VP: 0.0324 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):  1.33e+004
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2744.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -4.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9406
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.1584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3075
 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):  4.32 Pa (0.0324 mm Hg)
  Log Koa (Koawin est  ): 6.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-007 
       Octanol/air (Koa) model:  1.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-005 
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  0.00011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9093 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2236
      Log Koc:  3.349 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  5.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1357  hours   (56.54 days)
    Half-Life from Model Lake :  1.49E+004  hours   (621 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           4.43         1000       
   Water     29.3            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 833 hr

    Click to predict properties on the Chemicalize site


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