ChemSpider 2D Image | C 545T | C26H26N2O2S

C 545T

  • Molecular FormulaC26H26N2O2S
  • Average mass430.562 Da
  • Monoisotopic mass430.171509 Da
  • ChemSpider ID4287863

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

10-(1,3-Benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]chinolin-11-on [German] [ACD/IUPAC Name]
10-(1,3-Benzothiazol-2-yl)-1,1,7,7-tétraméthyl-2,3,6,7-tétrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoléin-11-one [French] [ACD/IUPAC Name]
10-(1,3-Benzothiazol-2-yl)-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one [ACD/IUPAC Name]
155306-71-1 [RN]
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 10-(2-benzothiazolyl)-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl- [ACD/Index Name]
2,3,6,7-Tetrahydro-1,1,7,7,-tetramethyl-1H, 5H,11H-10-(2-benzothiazolyl)quinolizino-[9,9a,1gh]coumarin
5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.0²,?.0¹³,¹?]heptadeca-1,5,7,9(17)-tetraen-4-one
C 545T
(4S)-3-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
[155306-71-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C545T [DBID]
557595_SIAL [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 325.9±34.3 °C
    Index of Refraction: 1.696
    Molar Refractivity: 124.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 8.00
    ACD/LogD (pH 5.5): 6.91
    ACD/BCF (pH 5.5): 90967.48
    ACD/KOC (pH 5.5): 104033.29
    ACD/LogD (pH 7.4): 7.16
    ACD/BCF (pH 7.4): 163946.50
    ACD/KOC (pH 7.4): 187494.41
    Polar Surface Area: 71 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 323.4±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-010 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):  0.001336
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -10.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1436
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7088  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0844
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 17.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  2.24E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5667 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+006
      Log Koc:  6.129 

 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 = 4.502 (BCF = 3.179e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.73E+009  hours   (1.138E+008 days)
    Half-Life from Model Lake : 2.978E+010  hours   (1.241E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0018          0.834        1000       
   Water     0.716           4.32e+003    1000       
   Soil      46.8            8.64e+003    1000       
   Sediment  52.5            3.89e+004    0          
     Persistence Time: 1.24e+004 hr

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