ChemSpider 2D Image | 2-Amino-5-iodoindane | C9H10IN

2-Amino-5-iodoindane

  • Molecular FormulaC9H10IN
  • Average mass259.087 Da
  • Monoisotopic mass258.985779 Da
  • ChemSpider ID116224

More details:






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

2-Amino-5-iodoindane
132367-76-1 [RN]
1H-Inden-2-amine, 2,3-dihydro-5-iodo- [ACD/Index Name]
5-IAI [Wiki]
5-Iod-2-indanamin [German] [ACD/IUPAC Name]
5-Iodo-2-aminoindane
5-Iodo-2-indanamine [ACD/IUPAC Name]
5-Iodo-2-indanamine [French] [ACD/IUPAC Name]
5-Iodoindan-2-amine
7X16E45Y1X
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-25175]
    • Safety:

      20/21/36/37/39 Novochemy [NC-25175]
      36/37/38 Novochemy [NC-25175]
      GHS07; GHS09 Novochemy [NC-25175]
      H332; H403 Novochemy [NC-25175]
      IRRITANT Matrix Scientific 075868
      P332+P313; P305+P351+P338 Novochemy [NC-25175]
      R52/53 Novochemy [NC-25175]
      Warning Novochemy [NC-25175]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 299.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.8±27.3 °C
Index of Refraction: 1.663
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.64
ACD/KOC (pH 7.4): 20.03
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 148.2±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000582  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  1317
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1489.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.507E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -4.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7780
   Biowin2 (Non-Linear Model)     :   0.6081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0451
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5922
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 7.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  2.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.000204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.1063 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.507150 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.664 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1191
      Log Koc:  3.076 

 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 = 1.294 (BCF = 19.69)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1030  hours   (42.94 days)
    Half-Life from Model Lake : 1.138E+004  hours   (474 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0586          1.14         1000       
   Water     22.4            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.218           8.1e+003     0          
     Persistence Time: 946 hr




                    

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