ChemSpider 2D Image | 3H-Indole | C8H7N

3H-Indole

  • Molecular FormulaC8H7N
  • Average mass117.148 Da
  • Monoisotopic mass117.057846 Da
  • ChemSpider ID2340747

More details:

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

271-26-1 [RN]
3H-Indol [German] [ACD/IUPAC Name]
3H-Indole [ACD/Index Name] [ACD/IUPAC Name]
3H-Indole [French] [ACD/Index Name] [ACD/IUPAC Name]
107688 [Beilstein]
3H-Pseudoindole

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

CHEBI:35579 [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: 236.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 88.3±26.2 °C
Index of Refraction: 1.604
Molar Refractivity: 37.4±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 8.68
ACD/KOC (pH 5.5): 128.00
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.19
ACD/KOC (pH 7.4): 297.68
Polar Surface Area: 12 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 108.7±7.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.453  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2317
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2042.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -1.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3532
   Biowin6 (MITI Non-Linear Model):   0.3475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3720
 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):  55.1 Pa (0.413 mm Hg)
  Log Koa (Koawin est  ): 3.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  8.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  6.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5774 E-12 cm3/molecule-sec
      Half-Life =     1.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.785 (BCF = 6.095)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000593 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.173  hours
    Half-Life from Model Lake :      114.5  hours   (4.769 days)

 Removal In Wastewater Treatment:
    Total removal:              22.23  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:               20.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.2            33.9         1000       
   Water     38.4            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 199 hr

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