ChemSpider 2D Image | Mirin | C10H8N2O2S

Mirin

  • Molecular FormulaC10H8N2O2S
  • Average mass220.248 Da
  • Monoisotopic mass220.030655 Da
  • ChemSpider ID1016643

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-Amino-5-(4-hydroxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-Amino-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-Amino-5-(4-hydroxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
299953-00-7 [RN]
4(5H)-Thiazolone, 2-amino-5-[(4-hydroxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
4-Thiazolidinone, 5-(p-hydroxybenzylidene)-2-imino-
5-(4-Hydroxybenzylidene)-2-iminothiazolidin-4-one
5-(4-Hydroxy-benzylidene)-2-imino-thiazolidin-4-one
MFCD05885480
Mirin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02458518 [DBID]
ZINC04813867 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATM & ATR Kinase Tocris Bioscience 3190
      Enzymes Tocris Bioscience 3190
      Kinases Tocris Bioscience 3190
      Mre11-Rad50-Nbs1 (MRN)-ATM pathway inhibitor that blocks the 3' and 5' exonuclease activity associated with Mre11. Prevents ATM activation in response to double strand breaks (IC50 = 12 ?M) and induce s G2 cell cycle arrest. Also blocks homology-directed repair in vitro. Tocris Bioscience 3190
      Mre11-Rad50-Nbs1 (MRN)-ATM pathway inhibitor that blocks the 3' and 5' exonuclease activity associated with Mre11. Prevents ATM activation in response to double strand breaks (IC50 = 12 ?M) and induces G2 cell cycle arrest. Also blocks homology-directed repair in vitro. Tocris Bioscience 3190
      Mre11-Rad50-Nbs1 (MRN)-ATM pathway inhibitor that blocks the 3' and 5' exonuclease activity associated with Mre11. Prevents ATM activation in response to double strand breaks (IC50 = 12 muM) and induces G2 cell cycle arrest. Also blocks homology-directed repair in vitro. Tocris Bioscience 3190
      MRN-ATM pathway inhibitor Tocris Bioscience 3190

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 441.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 220.8±31.5 °C
Index of Refraction: 1.718
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 76.60
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 71.85
Polar Surface Area: 101 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 147.1±7.0 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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 8.5E-007 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):  5.213e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3873e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -15.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7585
   Biowin2 (Non-Linear Model)     :   0.6878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  0.000113 Pa (8.5E-007 mm Hg)
  Log Koa (Koawin est  ): 15.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.489 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5879 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.041E+013  hours   (1.684E+012 days)
    Half-Life from Model Lake : 4.409E+014  hours   (1.837E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.11e-009       2.46         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr

Click to predict properties on the Chemicalize site


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