Indole-3-carbidol C9H9NO structure – Flashcards

Flashcard maker : Deacon Kirby

Molecular Formula C9H9NO
Average mass 147.174 Da
Density 1.3±0.1 g/cm3
Boiling Point 360.6±17.0 °C at 760 mmHg
Flash Point 171.9±20.9 °C
Molar Refractivity 45.0±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 61.7±3.0 dyne/cm
Molar Volume 115.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      96 °C LKT Labs
      97.5 °C Jean-Claude Bradley Open Melting Point Dataset 21832
      98 °C Jean-Claude Bradley Open Melting Point Dataset 7331
      96-99 °C Alfa Aesar L15762
      96-99 °C SynQuest 69916, 4H01-1-M5
      96-99 °C Oakwood
      98 °C Biosynth I-2100
      96-990 °C LabNetwork LN00173548
      158 °C FooDB FDB000939
    • Experimental Solubility:

      Slightly soluble in cold water. LKT Labs
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      36/38 LKT Labs
      GHS07 Biosynth I-2100
      GHS07; GHS09 Novochemy
      H315 H319 LKT Labs
      H315; H319; H335 Biosynth I-2100
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 070050
      Irritant/Light Sensitive/Store under Argon/Keep Cold SynQuest 4H01-1-M5, 69916
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth I-2100
      P332+P313; P305+P351+P338 Novochemy
      R22 Novochemy
      Warning Biosynth I-2100
      Warning Novochemy
      Xi Abblis Chemicals AB1009801
      Xi LKT Labs
    • Chemical Class:

      alkaloid Microsource
    • Drug Status:

      experimental Microsource
    • Compound Source:

      Brassica spp Microsource

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.6±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 171.9±20.9 °C
Index of Refraction: 1.705
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 136.38
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.74
ACD/KOC (pH 7.4): 136.38
Polar Surface Area: 36 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 115.7±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 322.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.32E-006 (Modified Grain method)
 MP (exp database): 96-99 deg C
 Subcooled liquid VP: 3.08E-005 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): 8339
 log Kow used: 1.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12301 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.57E-011 atm-m3/mole
 Group Method: 1.73E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.468E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.14 (KowWin est)
 Log Kaw used: -8.836 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.976
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8362
 Biowin2 (Non-Linear Model) : 0.8846
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0339 (weeks )
 Biowin4 (Primary Survey Model) : 3.7648 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4208
 Biowin6 (MITI Non-Linear Model): 0.4396
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4844
 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): 0.00411 Pa (3.08E-005 mm Hg)
 Log Koa (Koawin est ): 9.976
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000731 
 Octanol/air (Koa) model: 0.00232 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0257 
 Mackay model : 0.0552 
 Octanol/air (Koa) model: 0.157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 203.4090 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.631 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.26
 Log Koc: 1.983 

 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 = -0.474 (BCF = 0.3355)
 log Kow used: 1.14 (estimated)

 Volatilization from Water:
 Henry LC: 1.73E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.106E+007 hours (1.711E+006 days)
 Half-Life from Model Lake : 4.479E+008 hours (1.866E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.000392 1.26 1000 
 Water 33.3 360 1000 
 Soil 66.6 720 1000 
 Sediment 0.069 3.24e+003 0 
 Persistence Time: 618 hr


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