ChemSpider 2D Image | 3-Methylene-3H-indole | C9H7N

3-Methylene-3H-indole

  • Molecular FormulaC9H7N
  • Average mass129.159 Da
  • Monoisotopic mass129.057846 Da
  • ChemSpider ID148991

More details:

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

3H-Indole, 3-methylene- [ACD/Index Name]
3-Methylen-3H-indol [German] [ACD/IUPAC Name]
3-Methylene-3H-indole [ACD/IUPAC Name]
3-Méthylène-3H-indole [French] [ACD/IUPAC Name]
3-Methyleneindolenine
40642-83-9 [RN]
3-methyleneindole
3-Methylene-indolenine
3-methylidene-3H-indole
3-methylideneindole

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

CHEBI:63905 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 103.3±26.2 °C
Index of Refraction: 1.589
Molar Refractivity: 41.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.19
ACD/KOC (pH 5.5): 749.48
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.32
ACD/KOC (pH 7.4): 810.56
Polar Surface Area: 12 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 124.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Modified Grain method)
    Subcooled liquid VP: 0.198 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):  931.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  691.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.413E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -1.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.3111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3468
 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):  26.4 Pa (0.198 mm Hg)
  Log Koa (Koawin est  ): 4.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  4.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.1E-006 
       Mackay model           :  9.09E-006 
       Octanol/air (Koa) model:  3.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6525 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 6.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.101 (BCF = 12.63)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.000325 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.207  hours
    Half-Life from Model Lake :      130.3  hours   (5.428 days)

 Removal In Wastewater Treatment:
    Total removal:              15.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:               12.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            1.41         1000       
   Water     28.3            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 288 hr

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