ChemSpider 2D Image | 1-Propadienyl-1H-indole | C11H9N

1-Propadienyl-1H-indole

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID9291416

More details:






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

1H-Indole, 1-(1,2-propadienyl)- [ACD/Index Name]
1-Propadienyl-1H-indol [German] [ACD/IUPAC Name]
1-Propadienyl-1H-indole [ACD/IUPAC Name]
1-Propadiényl-1H-indole [French] [ACD/IUPAC Name]
1-(1,2-PROPADIENYL)-1H-INDOLE
1-(propa-1,2-dien-1-yl)-1H-indole
18998-55-5 [RN]
1H-Indole, 1-(1,2-propadienyl)- (9CI)
1H-Indole,1-(1,2-propadienyl)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 274.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.9±19.8 °C
Index of Refraction: 1.552
Molar Refractivity: 51.9±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.05
ACD/KOC (pH 5.5): 1239.04
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.05
ACD/KOC (pH 7.4): 1239.04
Polar Surface Area: 5 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 162.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00517  (Modified Grain method)
    Subcooled liquid VP: 0.00944 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):  101
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.6910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3183
   Biowin6 (MITI Non-Linear Model):   0.2408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0429
 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):  1.26 Pa (0.00944 mm Hg)
  Log Koa (Koawin est  ): 6.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  1.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.61E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  9.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.0000 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.694 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.180000 E-17 cm3/molecule-sec
      Half-Life =     6.367 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2470
      Log Koc:  3.393 

 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 = 1.872 (BCF = 74.49)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       66.4  hours   (2.766 days)
    Half-Life from Model Lake :      828.8  hours   (34.53 days)

 Removal In Wastewater Treatment:
    Total removal:              10.41  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.68  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.148           1.38         1000       
   Water     24.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.783           3.24e+003    0          
     Persistence Time: 456 hr




                    

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