Home Page Flashcards 3-Cresotinic acid C8H8O3 structure - Flashcards

3-Cresotinic acid C8H8O3 structure – Flashcards

Flashcard maker : Carol Rushing

Contents

Experimental Melting Point:
Experimental LogP:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Safety:
Target Organs:
Bio Activity:
Retention Index (Kovats):

Molecular Formula	C₈H₈O₃
Average mass	152.147 Da
Density	1.3±0.1 g/cm³
Boiling Point	293.2±28.0 °C at 760 mmHg
Flash Point	145.4±20.5 °C
Molar Refractivity	39.9±0.3 cm³
Polarizability	15.8±0.5 10^-24cm³
Surface Tension	58.1±3.0 dyne/cm
Molar Volume	116.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

167 °C TCI C0408

165-168 °C Merck Millipore 2148, 814755

165.5 °C Jean-Claude Bradley Open Melting Point Dataset 21088

165 °C Jean-Claude Bradley Open Melting Point Dataset 4120

163-167 °C Alfa Aesar L15825

163-167 °C SynQuest 77890, 2729-1-19

165-1660 °C LabNetwork LN00173783

Experimental LogP:

2.521 Vitas-M STK426344
Experimental Solubility:

1.5 g/L in H2O (at 20°C) MedChem Express http://www.medchemexpress.com/Dienestrol.html, HY-B1399

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  167 °C TCI
  
  167 °C TCI C0408

Miscellaneous

Appearance:

White powder Novochemy
[NC-30635]

Safety:

20/21/36/37/39 Novochemy
[NC-30635]

22-37/38-41 Alfa Aesar L15825

26-36/37/39 Alfa Aesar L15825

36/37/38 Novochemy
[NC-30635]

Danger Alfa Aesar L15825

Danger Biosynth W-104146

GHS05; GHS07 Biosynth W-104146

GHS07; GHS09 Novochemy
[NC-30635]

H302; H315; H318; H335 Biosynth W-104146

H318-H302-H335-H315 Alfa Aesar L15825

H332; H403 Novochemy
[NC-30635]

HARMFUL / IRRITANT Alfa Aesar L15825

Harmful/Irritant/Corrosive/Store under Argon SynQuest 2729-1-19, 77890

IRRITANT Matrix Scientific 075644

P261; P280; P305+P351+P338 Biosynth W-104146

P280-P305+P351+P338-P337+P313 Alfa Aesar L15825

P309+P311; P211; P242 Novochemy
[NC-30635]

R52/53 Novochemy
[NC-30635]

Warning Novochemy
[NC-30635]

Target Organs:

COX inhibitor TargetMol T1423

Bio Activity:

3-Methylsalicylic acid is a salicylic acid derivative compound with marked fibrinolytic activity in human plasma by activating its fibrinolytic system. MedChem Express http://www.medchemexpress.com/Dienestrol.html, HY-B1399

Neuroscience TargetMol T1423

Others MedChem Express HY-B1399

Prostaglandin G/H synthase TargetMol T1423

Gas Chromatography
- Retention Index (Kovats):
  
  1484 (estimated with error: 89) NIST Spectra mainlib_228947, replib_133535, replib_4889

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

Density:	1.3±0.1 g/cm³
Boiling Point:	293.2±28.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	56.3±3.0 kJ/mol
Flash Point:	145.4±20.5 °C
Index of Refraction:	1.600
Molar Refractivity:	39.9±0.3 cm³
#H bond acceptors:	3
#H bond donors:	2
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.52
ACD/LogD (pH 5.5):	-0.19
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.42
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	58 Å²
Polarizability:	15.8±0.5 10^-24cm³
Surface Tension:	58.1±3.0 dyne/cm
Molar Volume:	116.7±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) = 2.79
 Log Kow (Exper. database match) = 2.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method)
 MP (exp database): 165.5 deg C
 Subcooled liquid VP: 0.00032 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): 1019
 log Kow used: 2.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1194.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-008 atm-m3/mole
 Group Method: 6.00E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.86 (exp database)
 Log Kaw used: -6.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0225
 Biowin2 (Non-Linear Model) : 0.9915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9323 (weeks )
 Biowin4 (Primary Survey Model) : 3.6071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7668
 Biowin6 (MITI Non-Linear Model): 0.8500
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5243
 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): 0.0427 Pa (0.00032 mm Hg)
 Log Koa (Koawin est ): 9.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.03E-005 
 Octanol/air (Koa) model: 0.000277 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00253 
 Mackay model : 0.00559 
 Octanol/air (Koa) model: 0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.9233 E-12 cm3/molecule-sec
 Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.061 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.61
 Log Koc: 1.598 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.86 (expkow database)

 Volatilization from Water:
 Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.6E+004 hours (1917 days)
 Half-Life from Model Lake : 5.019E+005 hours (2.091E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.55 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 0.229 16.1 1000 
 Water 18.6 360 1000 
 Soil 80.9 720 1000 
 Sediment 0.241 3.24e+003 0 
 Persistence Time: 692 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.79
 Log Kow (Exper. database match) = 2.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method)
 MP (exp database): 165.5 deg C
 Subcooled liquid VP: 0.00032 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): 1019
 log Kow used: 2.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1194.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-008 atm-m3/mole
 Group Method: 6.00E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.86 (exp database)
 Log Kaw used: -6.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0225
 Biowin2 (Non-Linear Model) : 0.9915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9323 (weeks )
 Biowin4 (Primary Survey Model) : 3.6071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7668
 Biowin6 (MITI Non-Linear Model): 0.8500
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5243
 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): 0.0427 Pa (0.00032 mm Hg)
 Log Koa (Koawin est ): 9.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.03E-005 
 Octanol/air (Koa) model: 0.000277 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00253 
 Mackay model : 0.00559 
 Octanol/air (Koa) model: 0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.9233 E-12 cm3/molecule-sec
 Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.061 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.61
 Log Koc: 1.598 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.86 (expkow database)

 Volatilization from Water:
 Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.6E+004 hours (1917 days)
 Half-Life from Model Lake : 5.019E+005 hours (2.091E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.55 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 0.229 16.1 1000 
 Water 18.6 360 1000 
 Soil 80.9 720 1000 
 Sediment 0.241 3.24e+003 0 
 Persistence Time: 692 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.79
 Log Kow (Exper. database match) = 2.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 312.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 106.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-005 (Modified Grain method)
 MP (exp database): 165.5 deg C
 Subcooled liquid VP: 0.00032 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): 1019
 log Kow used: 2.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1194.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-008 atm-m3/mole
 Group Method: 6.00E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.240E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.86 (exp database)
 Log Kaw used: -6.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.053
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0225
 Biowin2 (Non-Linear Model) : 0.9915
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9323 (weeks )
 Biowin4 (Primary Survey Model) : 3.6071 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7668
 Biowin6 (MITI Non-Linear Model): 0.8500
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5243
 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): 0.0427 Pa (0.00032 mm Hg)
 Log Koa (Koawin est ): 9.053
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.03E-005 
 Octanol/air (Koa) model: 0.000277 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00253 
 Mackay model : 0.00559 
 Octanol/air (Koa) model: 0.0217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.9233 E-12 cm3/molecule-sec
 Half-Life = 0.672 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.061 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 39.61
 Log Koc: 1.598 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.86 (expkow database)

 Volatilization from Water:
 Henry LC: 1.57E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.6E+004 hours (1917 days)
 Half-Life from Model Lake : 5.019E+005 hours (2.091E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.66 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.55 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 0.229 16.1 1000 
 Water 18.6 360 1000 
 Soil 80.9 720 1000 
 Sediment 0.241 3.24e+003 0 
 Persistence Time: 692 hr

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3-Cresotinic acid C8H8O3 structure – Flashcards

Experimental Melting Point:

Experimental LogP:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

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