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Cinchocaine C20H29N3O2 structure – Flashcards

Flashcard maker : Livia Baldwin

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Safety:
Target Organs:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₀H₂₉N₃O₂
Average mass	343.463 Da
Density	1.1±0.1 g/cm³
Boiling Point	496.3±40.0 °C at 760 mmHg
Flash Point	254.0±27.3 °C
Molar Refractivity	103.3±0.3 cm³
Polarizability	40.9±0.5 10^-24cm³
Surface Tension	42.7±3.0 dyne/cm
Molar Volume	320.4±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  64.5 °C Jean-Claude Bradley Open Melting Point Dataset 28027
- Experimental Boiling Point:
  
  496.3 °C Biosynth Q-100863
- Experimental Flash Point:
  
  254 °C Biosynth Q-100863
- Experimental Gravity:
  
  254 g/mL Biosynth Q-100863
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-B0552
  
  DMSO:35mg/mL MedChem Express HY-B0552

Miscellaneous

Safety:

Danger Biosynth Q-100863

GHS05; GHS07 Biosynth Q-100863

H302; H318 Biosynth Q-100863

P280; P305+P351+P338 Biosynth Q-100863
Target Organs:

Calmodulin inhibitor;Sodium Channel inhibitor;ChE inhibitor TargetMol T0364

Bio Activity:

Calmodulin;Sodium channel;ChE TargetMol T0364

Dibucaine is a local anesthetic of the amide type now generally used for surface anesthesia. MedChem Express

Dibucaine is a local anesthetic of the amide type now generally used for surface anesthesia.; Target: Sodium Channel; Dibucaine is an amide local anesthetic. MedChem Express HY-B0552

Dibucaine is a local anesthetic of the amide type now generally used for surface anesthesia.;Target: Sodium ChannelDibucaine is an amide local anesthetic. Dibucaine reduced the degradation of BSA-gold complex in the reservosomes, which was not caused either by an inhibition of the whole proteolytic activity of the parasite or by a reduction on the expression levels of cruzipain [1].Dibucaine, a quaternary ammonium compound, inhibited SChE to a minimum within 2 min in a reversible manner. The inhibition was very potent. It had an IC(50) of 5.3 microM with BuTch or 3.8 microM with AcTch. The inhibition was competitive with respect to BuTch with a K(i) of 1.3 microM and a linear-mixed type (competitive/noncompetitive) with respect to AcTch with inhibition constants, K(i) and K(I) of 0.66 and 2.5 microM, respectively. Dibucaine possesses a butoxy side chain that is similar to the butryl group of BuTch and longer by an ethylene group from AcTch [2]. MedChem Express HY-B0552

Membrane Tranporter/Ion Channel MedChem Express HY-B0552

Membrane Tranporter/Ion Channel; MedChem Express HY-B0552

Membrane Transporter/Ion Channel TargetMol T0364

Sodium Channel MedChem Express HY-B0552

Gas Chromatography

Retention Index (Kovats):

2872 (estimated with error: 89) NIST Spectra mainlib_191249, replib_247832, replib_379585, replib_250627

2740 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 85790; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2701 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 85790; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

2714.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 85790; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

2707.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 85790; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri

2700.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 85790; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

Retention Index (Linear):

2706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.75 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 160 C; End T: 280 C; End time: 12 min; CAS no: 85790; Active phase: SPB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 12, 1988, 84-88.) NIST Spectra nist ri

2677 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 85790; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

2693 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 85790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 85790; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri

2690 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 85790; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	496.3±40.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.4±3.0 kJ/mol
Flash Point:	254.0±27.3 °C
Index of Refraction:	1.558
Molar Refractivity:	103.3±0.3 cm³
#H bond acceptors:	5
#H bond donors:	1
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	3.87
ACD/LogD (pH 5.5):	0.64
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.21
ACD/LogD (pH 7.4):	1.76
ACD/BCF (pH 7.4):	4.47
ACD/KOC (pH 7.4):	29.24
Polar Surface Area:	54 Å²
Polarizability:	40.9±0.5 10^-24cm³
Surface Tension:	42.7±3.0 dyne/cm
Molar Volume:	320.4±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) = 4.04
 Log Kow (Exper. database match) = 4.40
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 510.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 217.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method)
 Subcooled liquid VP: 1.53E-008 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): 1.185
 log Kow used: 4.40 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 42 mg/L (21 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 448.68 mg/L
 Wat Sol (Exper. database match) = 42.00
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.10E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.40 (exp database)
 Log Kaw used: -13.429 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8293
 Biowin2 (Non-Linear Model) : 0.9365
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6158 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3156
 Biowin6 (MITI Non-Linear Model): 0.0866
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4803
 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): 2.04E-006 Pa (1.53E-008 mm Hg)
 Log Koa (Koawin est ): 17.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47 
 Octanol/air (Koa) model: 1.66E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.982 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 139.1549 E-12 cm3/molecule-sec
 Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.922 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.818E+004
 Log Koc: 4.765 

 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 = 2.688 (BCF = 487.5)
 log Kow used: 4.40 (expkow database)

 Volatilization from Water:
 Henry LC: 9.1E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.192E+012 hours (4.968E+010 days)
 Half-Life from Model Lake : 1.301E+013 hours (5.42E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 50.68 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 50.20 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 5.32e-007 1.84 1000 
 Water 10.2 900 1000 
 Soil 83.6 1.8e+003 1000 
 Sediment 6.12 8.1e+003 0 
 Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site

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Cinchocaine C20H29N3O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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