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Bergapten C12H8O4 structure – Flashcards

Flashcard maker : Matilda Campbell

Molecular Formula	C₁₂H₈O₄
Average mass	216.189 Da
Density	1.4±0.1 g/cm³
Boiling Point	412.4±45.0 °C at 760 mmHg
Flash Point	203.2±28.7 °C
Molar Refractivity	56.6±0.3 cm³
Polarizability	22.4±0.5 10^-24cm³
Surface Tension	52.0±3.0 dyne/cm
Molar Volume	158.0±3.0 cm³

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

Spectroscopy
- Lambda Max:
  
  310 FooDB FDB002542
Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  188 °C Jean-Claude Bradley Open Melting Point Dataset 22135
  
  193 °C Biosynth Q-100536
  
  156-1580 °C LabNetwork LN00196068
  
  188 °C FooDB FDB002542
- Experimental Boiling Point:
  
  412.4 °C Biosynth Q-100536
- Experimental LogP:
  
  2 Vitas-M STK333038
- Experimental Flash Point:
  
  203.2 °C Biosynth Q-100536
- Experimental Gravity:
  
  203.2 g/mL Biosynth Q-100536
- Experimental Solubility:
  
  10 mM in DMSO MedChem Express HY-N0370
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  190-193 °C J&K Scientific 948417
  
  191 °C TCI
  
  191 °C TCI B2840

Miscellaneous

Appearance:

white to off-white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Combustible. Incompatible with strong oxidizing agents.May be light sensitive. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 > 30,000 mg kg-1, ORL-MUS LD50 8100 mg kg-1, ORL-GPG LD50 9000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

Danger Biosynth Q-100536

GHS08 Biosynth Q-100536

H334; H340; H350 Biosynth Q-100536

P201; P261; P308+P313 Biosynth Q-100536

Safety glasses, adequate ventilation. Handled as a potential carcinogen. Oxford University Chemical Safety Data (No longer updated) More details

Target Organs:

Cross-linking DNA TargetMol T2143
Chemical Class:

coumarin Microsource
[00300546]
Drug Status:

INN Microsource
[00300546]

Compound Source:

Major constit. of bergamot oil (Citrus bergamia), also from Heracleum giganteum and Ammi majus. Widely distributed in the Rutaceae and Umbelliferae Zerenex Molecular
[ZBioX-0680]

widespread in Umbelliferae Microsource
[00300546]

Bio Activity:

5-Methoxypsoralen, a naturally occurring linear furocoumarin, has been successfully used in combination with ultraviolet (UV) A irradiation [psoralen plus UV (PUVA)] to manage psoriasis and vitiligo; inhibit proliferation in the human hepatocellular carcinoma cell line.;IC50 value: ;Target: anti cancer;In vitro: 5-MOP increased the activity of NATand also increased the further metabolism of AAF at 24 h in the rat stomach. In the rat colon, no statistically significant changes caused by 5-MOP were observed in NAT activity, but 5-MOP increased the further metabolism of AAF at 24 to 72 h. 5-MOP decreased the activity of NAT only at 72-h incubation in SC-M1 cells. In COLO 205 cells, however, 5-MOP decreased the activity of NAT between 24 h and 72 h [2]. 5-methoxypsoralen resulted in IL-8 inhibition at 10 microM concentration, without effects on cell proliferation. In synthesis, 5-methoxypsoralen can be taken into consideration to investigate mechanisms of neutrophil chemotactic signall MedChem Express HY-N0370

Antipsoriatic; Zerenex Molecular
[ZBioX-0680]

DNA TargetMol T2143

DNA Damage/DNA Repair TargetMol T2143

Others MedChem Express HY-N0370

Gas Chromatography

Retention Index (Kovats):

1901 (estimated with error: 89) NIST Spectra mainlib_290666, replib_215756

2061 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 484208; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2062 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 484208; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri

2060.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 484208; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T., Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS, J. Hi. Res. Chromatogr., 19, 1996, 237-240.) NIST Spectra nist ri

2025.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 100 C; End T: 230 C; End time: 20 min; Start time: 3 min; CAS no: 484208; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Chouchi, D.; Barth, D., Rapid Identification of Some Coumarin Derivatives in Deterpenated Citrus Peel Oil by Gas Chromatography, J. Chromatogr. A, 672, 1994, 177-183.) NIST Spectra nist ri

Retention Index (Linear):

2048 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 484208; Active phase: DB-1; Data type: Linear RI; Authors: Rouseff, R.; Smoot, J.; Valim, F.; Dreher, G.; Mahattanatawee, k.; Bell, W.; Blaze, M., Flavor Database, 2002.) NIST Spectra nist ri

2080 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 12.3 K/min; Start T: 50 C; End T: 350 C; CAS no: 484208; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Zappia, G.; Dugo, P.; Dugo, G.; Bonaccorsi, I.; Dugo, G., Identification of complex samples by Fast-GC/MS using linear retention indices in conjunction with the MS-library, 2000.) NIST Spectra nist ri

2075 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 45 C (6 min) ^ 3 C/min -> 111 0C ^ 2 C/min -> 160 C ^ 3 C/min -> 300 C (15 min); CAS no: 484208; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.40 um; Data type: Linear RI; Authors: Mondello, L.; Dugo, P.; Basile, A.; Dugo, G., Interactive use of linear retention indices, on polar and apolar columns, with a MS-library for reliable identification of complex mixtures, J. Microcolumn Sep., 7(6), 1995, 581-591.) NIST Spectra nist ri

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

Density:	1.4±0.1 g/cm³
Boiling Point:	412.4±45.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization:	66.5±3.0 kJ/mol
Flash Point:	203.2±28.7 °C
Index of Refraction:	1.635
Molar Refractivity:	56.6±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.00
ACD/LogD (pH 5.5):	2.04
ACD/BCF (pH 5.5):	21.07
ACD/KOC (pH 5.5):	308.36
ACD/LogD (pH 7.4):	2.04
ACD/BCF (pH 7.4):	21.07
ACD/KOC (pH 7.4):	308.36
Polar Surface Area:	49 Å²
Polarizability:	22.4±0.5 10^-24cm³
Surface Tension:	52.0±3.0 dyne/cm
Molar Volume:	158.0±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) = 1.93
 Exper. Ref: (in press)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.54E-007 (Modified Grain method)
 MP (exp database): 188 deg C
 Subcooled liquid VP: 3.83E-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): 810.5
 log Kow used: 1.93 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 92.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (exp database)
 Log Kaw used: -5.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.716
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9507
 Biowin2 (Non-Linear Model) : 0.9981
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8035 (weeks )
 Biowin4 (Primary Survey Model) : 3.8419 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6454
 Biowin6 (MITI Non-Linear Model): 0.6201
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6730
 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): 0.00511 Pa (3.83E-005 mm Hg)
 Log Koa (Koawin est ): 7.716
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000587 
 Octanol/air (Koa) model: 1.28E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0208 
 Mackay model : 0.0449 
 Octanol/air (Koa) model: 0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 106.3808 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.207 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 652.6
 Log Koc: 2.815 

 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 = 0.786 (BCF = 6.111)
 log Kow used: 1.93 (expkow database)

 Volatilization from Water:
 Henry LC: 4E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.152E+004 hours (896.8 days)
 Half-Life from Model Lake : 2.349E+005 hours (9788 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 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 0.182 2.04 1000 
 Water 30.6 360 1000 
 Soil 69.1 720 1000 
 Sediment 0.1 3.24e+003 0 
 Persistence Time: 455 hr

Click to predict properties on the Chemicalize site

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Bergapten C12H8O4 structure – Flashcards

Lambda Max:

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Chemical Class:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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