ChemSpider 2D Image | 4,7-dihydroindole | C8H9N

4,7-dihydroindole

  • Molecular FormulaC8H9N
  • Average mass119.164 Da
  • Monoisotopic mass119.073502 Da
  • ChemSpider ID10138241

More details:

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

1H-Indole, 4,7-dihydro- [ACD/Index Name]
4,7-Dihydro-1H-indol [German] [ACD/IUPAC Name]
4,7-Dihydro-1H-indole [ACD/IUPAC Name]
4,7-Dihydro-1H-indole [French] [ACD/IUPAC Name]
4,7-dihydroindole
26686-10-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 100.2±10.0 °C
Index of Refraction: 1.603
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.41
ACD/KOC (pH 5.5): 362.54
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.41
ACD/KOC (pH 7.4): 362.55
Polar Surface Area: 16 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 107.9±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0922  (Modified Grain method)
    Subcooled liquid VP: 0.0991 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):  575.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -3.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7861  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2750
   Biowin6 (MITI Non-Linear Model):   0.2960
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2546
 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):  13.2 Pa (0.0991 mm Hg)
  Log Koa (Koawin est  ): 6.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-007 
       Octanol/air (Koa) model:  3.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.2E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  2.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.2680 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (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 = 1.324 (BCF = 21.07)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.77  hours   (3.574 days)
    Half-Life from Model Lake :       1027  hours   (42.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.93  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.41  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0652          0.577        1000       
   Water     26.6            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 440 hr

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