ChemSpider 2D Image | 5-Aminoindole | C8H8N2

5-Aminoindole

  • Molecular FormulaC8H8N2
  • Average mass132.163 Da
  • Monoisotopic mass132.068741 Da
  • ChemSpider ID71202

More details:

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

5-Aminoindole
112348 [Beilstein]
1H-Indol-5-amin [German] [ACD/IUPAC Name]
1H-Indol-5-amine [ACD/Index Name] [ACD/IUPAC Name]
1H-Indol-5-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
225-977-2 [EINECS]
5192-03-0 [RN]
5-amino indole
5-Indolamine
indole, 5-amino-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00005679 [DBID]
NSC 61452 [DBID]
08245_FLUKA [DBID]
A-5640 [DBID]
A59654_ALDRICH [DBID]
BR-35447 [DBID]
CCRIS 4693 [DBID]
CHEBI:33067 [DBID]
cid_78867 [DBID]
IN-0025 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 354.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 195.0±7.6 °C
Index of Refraction: 1.758
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.37
ACD/KOC (pH 5.5): 76.11
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 102.98
Polar Surface Area: 42 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 104.2±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) =  1.14
    Log Kow (Exper. database match) =  0.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    MP  (exp database):  131-133 deg C
    Subcooled liquid VP: 0.00127 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):  2.276e+004
       log Kow used: 0.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7456.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-010  atm-m3/mole
   Group Method:   8.10E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (exp database)
  Log Kaw used:  -7.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4509
   Biowin2 (Non-Linear Model)     :   0.3154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2023
   Biowin6 (MITI Non-Linear Model):   0.1284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.169 Pa (0.00127 mm Hg)
  Log Koa (Koawin est  ): 8.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-005 
       Octanol/air (Koa) model:  9.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00064 
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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: 0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  8.31E+005  hours   (3.462E+004 days)
    Half-Life from Model Lake : 9.065E+006  hours   (3.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0168          1.28         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 559 hr

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