ChemSpider 2D Image | Firefly luciferin | C11H8N2O3S2

Firefly luciferin

  • Molecular FormulaC11H8N2O3S2
  • Average mass280.323 Da
  • Monoisotopic mass279.997620 Da
  • ChemSpider ID4588411
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E,4S)-2-(6-Oxo-1,3-benzothiazol-2(6H)-yliden)-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(2E,4S)-2-(6-Oxo-1,3-benzothiazol-2(6H)-ylidene)-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 2-(6-oxo-2(6H)-benzothiazolylidene)-, (2E,4S)- [ACD/Index Name]
Acide (2E,4S)-2-(6-oxo-1,3-benzothiazol-2(6H)-ylidène)-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
Firefly luciferin
(S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid
4-Thiazolecarboxylic acid, 4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-, (S)-

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

Density: 1.8±0.1 g/cm3
Boiling Point: 473.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.865
Molar Refractivity: 69.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 85.8±7.0 dyne/cm
Molar Volume: 154.5±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  3604
       log Kow used: -1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1653.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-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:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.5813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9463  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8499  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5071
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 7.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.000827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.6019 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.525000 E-17 cm3/molecule-sec
      Half-Life =     2.183 Days (at 7E11 mol/cm3)
      Half-Life =     52.389 Hrs
   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    :  92.35
      Log Koc:  1.965 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.905E+007  hours   (3.294E+006 days)
    Half-Life from Model Lake : 8.624E+008  hours   (3.593E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.114           1.51         1000       
   Water     43.6            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 426 hr




                    

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