ChemSpider 2D Image | 5-Aminoindan | C9H11N

5-Aminoindan

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID81705

More details:






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

1H-Inden-5-amine, 2,3-dihydro- [ACD/Index Name]
24425-40-9 [RN]
246-241-7 [EINECS]
5-Aminoindan
5-aminoindane
5-Indanamin [German] [ACD/IUPAC Name]
5-Indanamine [ACD/IUPAC Name]
5-Indanamine [French] [ACD/IUPAC Name]
indan-5-amine
MFCD00003803 [MDL number]
More...

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

130877_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02140945 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35122]
    • Safety:

      20/21/22 Alfa Aesar L02504
      20/21/22 Novochemy [NC-35122]
      20/21/36/37/39 Novochemy [NC-35122]
      36/37 Alfa Aesar L02504
      6.1 Alfa Aesar L02504
      Danger Alfa Aesar L02504
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L02504
      GHS07 Biosynth W-202020
      GHS07; GHS09 Novochemy [NC-35122]
      H302; H312; H332 Biosynth W-202020
      H311-H302-H332 Alfa Aesar L02504
      H332; H403 Novochemy [NC-35122]
      HARMFUL Alfa Aesar L02504
      Irritant SynQuest 3730-1-53
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-35122]
      P280 Biosynth W-202020
      P280h-P309-P310 Alfa Aesar L02504
      R52/53 Novochemy [NC-35122]
      Warning Biosynth W-202020
      Warning Novochemy [NC-35122]
      Xn Abblis Chemicals AB1001850
  • Gas Chromatography
    • Retention Index (Kovats):

      1358 (estimated with error: 83) NIST Spectra mainlib_341811, replib_107799, replib_153185, replib_234728
    • Retention Index (Lee):

      231.35 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 24425409; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      232.12 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 24425409; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 128.3±19.6 °C
Index of Refraction: 1.624
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 19.89
ACD/KOC (pH 5.5): 265.66
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.92
ACD/KOC (pH 7.4): 386.21
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 120.8±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0762  (Modified Grain method)
    Subcooled liquid VP: 0.0969 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):  2.148e+004
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8380
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4269
   Biowin6 (MITI Non-Linear Model):   0.3081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4328
 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):  12.9 Pa (0.0969 mm Hg)
  Log Koa (Koawin est  ): 5.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-007 
       Octanol/air (Koa) model:  3.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-006 
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.2148 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.3
      Log Koc:  2.866 

 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 = 0.767 (BCF = 5.845)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.63  hours   (1.901 days)
    Half-Life from Model Lake :      594.6  hours   (24.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           0.981        1000       
   Water     33.1            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 386 hr




                    

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