Home Page Flashcards 5-Methoxyindole C9H9NO structure - Flashcards

5-Methoxyindole C9H9NO structure – Flashcards

Flashcard maker : Shelby Arnold

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Safety:
Retention Index (Kovats):

Molecular Formula	C₉H₉NO
Average mass	147.174 Da
Density	1.2±0.1 g/cm³
Boiling Point	311.9±0.0 °C at 760 mmHg
Flash Point	109.2±10.1 °C
Molar Refractivity	45.2±0.3 cm³
Polarizability	17.9±0.5 10^-24cm³
Surface Tension	45.8±3.0 dyne/cm
Molar Volume	125.9±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

55 °C TCI M0731

52-55 °C Alfa Aesar

52-55 °C Manchester Organics C16439

52 °C LKT Labs
[M1680]

57 °C Jean-Claude Bradley Open Melting Point Dataset 18711

54 °C Jean-Claude Bradley Open Melting Point Dataset 5961

52-55 °C Matrix Scientific

52-55 °C Alfa Aesar B25290

52-55 °C Matrix Scientific 007663

59-61 °C Acemol AMBZ0188

56-58 °C SynQuest 66409, 4H56-1-ZK

52-55 °C Oakwood 024491

55 °C Biosynth M-3454, M-3456

56 °C Biosynth M-3454, M-3456

52-55 °C LabNetwork LN00117785

Experimental Boiling Point:

176-178 deg C / 17 mm (333.9008-336.5403 °C / 760 mmHg)
Alfa Aesar

176-178 deg C / 17 mmHg (333.9008-336.5403 °C / 760 mmHg)
Manchester Organics C16439

176 °C (Literature) LKT Labs
[M1680]

176-178 °C / 17 mm (333.9008-336.5403 °C / 760 mmHg)
Alfa Aesar B25290

110 °C / 0.2 Torr (399.4324 °C / 760 mmHg)
Acemol AMBZ0188

176-178 °C / 17 mmHg (333.9008-336.5403 °C / 760 mmHg)
SynQuest 66409, 4H56-1-ZK

176-178 °C / 17 mm (333.9008-336.5403 °C / 760 mmHg)
Oakwood 024491

176-178 °C / 17 mm (333.9008-336.5403 °C / 760 mmHg)
LabNetwork LN00117785

Experimental LogP:

2.058 Vitas-M STK510267
Experimental Solubility:

Insoluble in water. LKT Labs
[M1680]

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  55 °C TCI
  
  55 °C TCI M0731

Miscellaneous

Appearance:

Brown Powder Novochemy
[NC-07109]

Safety:

20/21/36/37/39 Novochemy
[NC-07109]

26-37 Alfa Aesar B25290

26-37-60 Alfa Aesar B25290

36/37/38 Alfa Aesar B25290

36/37/38 Novochemy
[NC-07109]

GHS07 Biosynth M-3454, M-3456

GHS07; GHS09 Novochemy
[NC-07109]

H315; H319; H335 Biosynth M-3454, M-3456

H315-H319-H335 Alfa Aesar B25290

H332; H403 Novochemy
[NC-07109]

Irritant SynQuest 4H56-1-ZK, 66409

IRRITANT, REFRIGERATE, LIGHT SENSITIVE Matrix Scientific 007663

P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth M-3454, M-3456

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25290

P332+P313; P305+P351+P338 Novochemy
[NC-07109]

R52/53 Novochemy
[NC-07109]

Warning Alfa Aesar B25290

Warning Biosynth M-3454, M-3456

Warning Novochemy
[NC-07109]

WARNING: Irritates lungs, eyes, skin Alfa Aesar B25290

Gas Chromatography
- Retention Index (Kovats):
  
  1364 (estimated with error: 89) NIST Spectra mainlib_234265, replib_97013, replib_335405

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

Density:	1.2±0.1 g/cm³
Boiling Point:	311.9±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	53.1±3.0 kJ/mol
Flash Point:	109.2±10.1 °C
Index of Refraction:	1.637
Molar Refractivity:	45.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.06
ACD/LogD (pH 5.5):	2.37
ACD/BCF (pH 5.5):	37.03
ACD/KOC (pH 5.5):	461.78
ACD/LogD (pH 7.4):	2.37
ACD/BCF (pH 7.4):	37.03
ACD/KOC (pH 7.4):	461.78
Polar Surface Area:	25 Å²
Polarizability:	17.9±0.5 10^-24cm³
Surface Tension:	45.8±3.0 dyne/cm
Molar Volume:	125.9±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) = 2.14
 Log Kow (Exper. database match) = 2.06
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 283.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00237 (Modified Grain method)
 MP (exp database): 56-58 deg C
 BP (exp database): 176-178 @ 17 mm Hg deg C
 Subcooled liquid VP: 0.00459 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): 1359
 log Kow used: 2.06 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 331.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.24E-008 atm-m3/mole
 Group Method: 1.62E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.377E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (exp database)
 Log Kaw used: -5.669 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.729
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8094
 Biowin2 (Non-Linear Model) : 0.9596
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8158 (weeks )
 Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5110
 Biowin6 (MITI Non-Linear Model): 0.5547
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4574
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.612 Pa (0.00459 mm Hg)
 Log Koa (Koawin est ): 7.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.9E-006 
 Octanol/air (Koa) model: 1.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000177 
 Mackay model : 0.000392 
 Octanol/air (Koa) model: 0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 709.1
 Log Koc: 2.851 

 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 = 0.886 (BCF = 7.695)
 log Kow used: 2.06 (expkow database)

 Volatilization from Water:
 Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 439.7 hours (18.32 days)
 Half-Life from Model Lake : 4898 hours (204.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.39 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.21 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.15 1.28 1000 
 Water 31.3 360 1000 
 Soil 68.4 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 416 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.14
 Log Kow (Exper. database match) = 2.06
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 283.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00237 (Modified Grain method)
 MP (exp database): 56-58 deg C
 BP (exp database): 176-178 @ 17 mm Hg deg C
 Subcooled liquid VP: 0.00459 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): 1359
 log Kow used: 2.06 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 331.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.24E-008 atm-m3/mole
 Group Method: 1.62E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.377E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.06 (exp database)
 Log Kaw used: -5.669 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.729
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8094
 Biowin2 (Non-Linear Model) : 0.9596
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8158 (weeks )
 Biowin4 (Primary Survey Model) : 3.7125 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5110
 Biowin6 (MITI Non-Linear Model): 0.5547
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4574
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.612 Pa (0.00459 mm Hg)
 Log Koa (Koawin est ): 7.729
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.9E-006 
 Octanol/air (Koa) model: 1.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000177 
 Mackay model : 0.000392 
 Octanol/air (Koa) model: 0.00105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 709.1
 Log Koc: 2.851 

 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 = 0.886 (BCF = 7.695)
 log Kow used: 2.06 (expkow database)

 Volatilization from Water:
 Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 439.7 hours (18.32 days)
 Half-Life from Model Lake : 4898 hours (204.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.39 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.21 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.15 1.28 1000 
 Water 31.3 360 1000 
 Soil 68.4 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 416 hr

Click to predict properties on the Chemicalize site

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5-Methoxyindole C9H9NO structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Safety:

Retention Index (Kovats):

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