ChemSpider 2D Image | 5-Isoindolinamine | C8H10N2

5-Isoindolinamine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID11256146

More details:

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

1H-Isoindol-5-amine, 2,3-dihydro- [ACD/Index Name]
2,3-DIHYDRO-1H-ISOINDOL-5-AMINE
45766-35-6 [RN]
5-Isoindolinamin [German] [ACD/IUPAC Name]
5-Isoindolinamine [ACD/IUPAC Name]
5-Isoindolinamine [French] [ACD/IUPAC Name]
isoindolin-5-amine
[45766-35-6] [RN]
1H-Isoindol-5-amine, 2,3-dihydro
5-Aminoisoindoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 289.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 149.4±30.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.28
    ACD/LogD (pH 5.5): -2.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 38 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 116.8±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    Subcooled liquid VP: 0.00657 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):  2.985e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1505e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.5760
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4346
 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):  0.876 Pa (0.00657 mm Hg)
  Log Koa (Koawin est  ): 8.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  0.000125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.00993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.1183 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.094 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.898E+006  hours   (1.624E+005 days)
    Half-Life from Model Lake : 4.252E+007  hours   (1.772E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00389         0.936        1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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