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ChemSpider 2D Image | 2-Aminoindan | C9H11N

2-Aminoindan

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID68787

More details:






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

1H-Inden-2-amine, 2,3-dihydro- [ACD/Index Name]
221-021-3 [EINECS]
2975-41-9 [RN]
2-Aminoindan
2-Indanamin [German] [ACD/IUPAC Name]
2-Indanamine [ACD/IUPAC Name]
2-Indanamine [French] [ACD/IUPAC Name]
Indan-2-amine
L56T&J CZ [WLN]
More...

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

1P810SQ3EY [DBID]
MFCD00082597 [DBID]
479128_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC48663 [DBID]
NSC78117 [DBID]
SDCCGMLS-0066231.P001 [DBID]
UNII:1P810SQ3EY [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 226.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 96.8±19.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 42.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.52
    Polar Surface Area: 26 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 126.1±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) =  1.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  226.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  38.32  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0675  (Modified Grain method)
        Subcooled liquid VP: 0.089 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):  4.987e+004
           log Kow used: 1.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5318.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.95E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.48  (KowWin est)
      Log Kaw used:  -4.792  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.272
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9473
       Biowin2 (Non-Linear Model)     :   0.9671
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7796  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5618  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2831
       Biowin6 (MITI Non-Linear Model):   0.1821
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4275
     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):  11.9 Pa (0.089 mm Hg)
      Log Koa (Koawin est  ): 6.272
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.53E-007 
           Octanol/air (Koa) model:  4.59E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.13E-006 
           Mackay model           :  2.02E-005 
           Octanol/air (Koa) model:  3.67E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  45.8426 E-12 cm3/molecule-sec
          Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.800 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1212
          Log Koc:  3.084 
    
     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 = 0.437 (BCF = 2.735)
           log Kow used: 1.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.95E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1712  hours   (71.32 days)
        Half-Life from Model Lake : 1.877E+004  hours   (782.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.99  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.639           5.6          1000       
       Water     38.1            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0896          3.24e+003    0          
         Persistence Time: 391 hr
    
    
    
    
                        

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