2,3-Dihydro-7-azaindole C7H8N2 structure – Flashcards

Flashcard maker : Ruth Jones

Molecular Formula C7H8N2
Average mass 120.152 Da
Density 1.1±0.1 g/cm3
Boiling Point 264.9±9.0 °C at 760 mmHg
Flash Point 114.0±18.7 °C
Molar Refractivity 35.3±0.3 cm3
Polarizability 14.0±0.5 10-24cm3
Surface Tension 45.8±3.0 dyne/cm
Molar Volume 107.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      80-82 °C Matrix Scientific
      78-83 °C Alfa Aesar H64551
      80-82 °C Matrix Scientific 046626
      80-82 °C BIONET-Key Organics
      80 °C Biosynth Q-103524
      78-83 °C LabNetwork LN00151014
      80-82 °C BIONET-Key Organics 95647, CC-0803
    • Experimental Boiling Point:

      264 °C Biosynth Q-103524
    • Experimental Flash Point:

      114 °C Biosynth Q-103524
      114 °C LabNetwork LN00151014
    • Experimental Gravity:

      114 g/mL Biosynth Q-103524
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-36/37/38 Alfa Aesar H64551
      26-36/37-60 Alfa Aesar H64551
      GHS07 Biosynth Q-103524
      GHS07; GHS09 Novochemy
      H302; H319 Biosynth Q-103524
      H304; H332 Novochemy
      IRRITANT Matrix Scientific 046626
      P305+P351+P338 Biosynth Q-103524
      P332+P313; P305+P351+P338 Novochemy
      TBC SynQuest 3H32-1-B0
      Warning Biosynth Q-103524
      Warning Novochemy
      Xn Novochemy

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

Density: 1.1±0.1 g/cm3
Boiling Point: 264.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.0±18.7 °C
Index of Refraction: 1.568
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.13
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.12
ACD/KOC (pH 7.4): 114.94
Polar Surface Area: 25 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 107.8±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) = 1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0765 (Modified Grain method)
 Subcooled liquid VP: 0.116 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): 5128
 log Kow used: 1.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.0286e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.66E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.359E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.51 (KowWin est)
 Log Kaw used: -6.964 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.474
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3567
 Biowin2 (Non-Linear Model) : 0.1590
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5097 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4787 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1522
 Biowin6 (MITI Non-Linear Model): 0.1037
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6712
 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): 15.5 Pa (0.116 mm Hg)
 Log Koa (Koawin est ): 8.474
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.94E-007 
 Octanol/air (Koa) model: 7.31E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.01E-006 
 Mackay model : 1.55E-005 
 Octanol/air (Koa) model: 0.00582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.4349 E-12 cm3/molecule-sec
 Half-Life = 0.613 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.362 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 125.1
 Log Koc: 2.097 

 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 = 0.464 (BCF = 2.911)
 log Kow used: 1.51 (estimated)

 Volatilization from Water:
 Henry LC: 2.66E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.413E+005 hours (1.005E+004 days)
 Half-Life from Model Lake : 2.632E+006 hours (1.097E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.88 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 0.0295 14.7 1000 
 Water 33 900 1000 
 Soil 66.9 1.8e+003 1000 
 Sediment 0.0838 8.1e+003 0 
 Persistence Time: 1.17e+003 hr


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