ChemSpider 2D Image | Methyl 2-[(8Z)-9-hydroxy-4,6-dimethyl-7-oxo-9-(3,4,5-trichloro-1H-pyrrol-2-yl)-8-nonen-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate | C20H25Cl3N2O4S

Methyl 2-[(8Z)-9-hydroxy-4,6-dimethyl-7-oxo-9-(3,4,5-trichloro-1H-pyrrol-2-yl)-8-nonen-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

  • Molecular FormulaC20H25Cl3N2O4S
  • Average mass495.848 Da
  • Monoisotopic mass494.060059 Da
  • ChemSpider ID4947672
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(8Z)-9-Hydroxy-4,6-diméthyl-7-oxo-9-(3,4,5-trichloro-1H-pyrrol-2-yl)-8-nonén-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 4,5-dihydro-2-[(7Z)-8-hydroxy-1,3,5-trimethyl-6-oxo-8-(3,4,5-trichloro-1H-pyrrol-2-yl)-7-octen-1-yl]-, methyl ester [ACD/Index Name]
Methyl 2-[(8Z)-9-hydroxy-4,6-dimethyl-7-oxo-9-(3,4,5-trichloro-1H-pyrrol-2-yl)-8-nonen-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Methyl-2-[(8Z)-9-hydroxy-4,6-dimethyl-7-oxo-9-(3,4,5-trichlor-1H-pyrrol-2-yl)-8-nonen-2-yl]-4,5-dihydro-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
152509-78-9 [RN]
Thiazohalostatin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 650.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.0±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 120.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1825.76
ACD/KOC (pH 5.5): 7505.94
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1494.93
ACD/KOC (pH 7.4): 6145.83
Polar Surface Area: 117 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 344.0±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-015  (Modified Grain method)
    Subcooled liquid VP: 8.31E-013 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):  0.002348
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.697E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -14.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7613  (months      )
   Biowin4 (Primary Survey Model) :   2.9725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1351
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3760
 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):  1.11E-010 Pa (8.31E-013 mm Hg)
  Log Koa (Koawin est  ): 21.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E+004 
       Octanol/air (Koa) model:  5.13E+008 
   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 = 107.0958 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.269 (BCF = 1.857e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.951E+013  hours   (1.646E+012 days)
    Half-Life from Model Lake :  4.31E+014  hours   (1.796E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.000138        2.03         1000       
   Water     1.65            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.79e+003 hr




                    

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