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ChemSpider 2D Image | 4-(3-Hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone | C16H18N2O2S

4-(3-Hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone

  • Molecular FormulaC16H18N2O2S
  • Average mass302.391 Da
  • Monoisotopic mass302.108887 Da
  • ChemSpider ID9783912

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(3-Hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-chinazolinon [German] [ACD/IUPAC Name]
4-(3-Hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone [ACD/IUPAC Name]
4-(3-Hydroxyphényl)-7,7-diméthyl-2-thioxo-2,3,4,6,7,8-hexahydro-5(1H)-quinazolinone [French] [ACD/IUPAC Name]
4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydroquinazolin-5(1H)-one
5(1H)-Quinazolinone, 2,3,4,6,7,8-hexahydro-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo- [ACD/Index Name]
2,3,4,6,7,8-hexahydro-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-5(1H)-quinazolinone
4-(3-hydroxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo-1,2,3,4,7,8-hexahydroquinazolin-5(6H)-one
4-(3-Hydroxy-phenyl)-7,7-dimethyl-2-thioxo-2,3,4,6,7,8-hexahydro-1H-quinazolin-5-one
5(1H)-Quinazolinone, 2,3,4,6,7,8-hexahydro-4-(3-hydroxyphenyl)-7,7-dimethyl-2-thioxo
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2439
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2439
      no pictogram Axon Medchem 2439
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2439
      Warning Axon Medchem 2439
    • Bio Activity:

      ATPase Tocris Bioscience 5261
      ATPases/GTPases Tocris Bioscience 5261
      Cell Biology Tocris Bioscience 5261
      Cell Cycle/DNA Damage; MedChem Express HY-19944
      Cytoskeleton and Motor Proteins Tocris Bioscience 5261
      Dimethylenastron is an Eg5 inhibitor, which arrests cells with monopolar spindles to which all chromosomes attach in a syntelic manner.;Target: Eg5;In vitro: Growth of HUVECs and LECs is inhibited by dimethylenastron (DMN) in a dose- and time-dependent manner. [2] MedChem Express HY-19944
      Enzymes Tocris Bioscience 5261
      Inhibitor of mitotic motor kinesin Eg5 Tocris Bioscience 5261
      Inhibitor of mitotic motor kinesin Eg5 (IC50 = 200 nM). Arrests mitosis, triggers apoptosis and up-regulates Hsp-70 expression in multiple human myeloma cell lines. Also inhibits the growth of several types of cancer cell lines (EC50 values are 330, 603, 743 and 881 nM in HCT116, Htert-HME1, BxPC3, K562 and NCI-H1299 cancer cells, respectively). Suppresses the migration and invasion of PANC1 cells in vitro. Cytoprotective. Tocris Bioscience 5261
      Inhibitor of mitotic motor kinesin Eg5 (IC50 = 200 nM). Arrests mitosis, triggers apoptosis and up-regulates Hsp-70 expression in multiple human myeloma cell lines. Also inhibits the growth of several types of cancer cell lines (EC50 values are 330, 603, 743 and 881 nM in HCT116, Htert-HME1, BxPC3, K562 and NCI-H1299 cancer cells, respectively). Suppresses the migration and invasion of PANC1 cells in vitro. Cytoprotective. Tocris Bioscience 5261
      Kinesin Tocris Bioscience 5261
      Ksp MedChem Express HY-19944

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.4±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.25
ACD/KOC (pH 5.5): 481.38
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 38.99
ACD/KOC (pH 7.4): 478.13
Polar Surface Area: 93 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 225.0±5.0 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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 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):  1.72e+004
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.953 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.459E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -12.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.5345
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2521
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1250
 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):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.4998 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.652 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1230
      Log Koc:  3.090 

 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 = 0.587 (BCF = 3.866)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.552E+011  hours   (1.063E+010 days)
    Half-Life from Model Lake : 2.784E+012  hours   (1.16E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.17e-005       0.632        1000       
   Water     29.5            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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