ChemSpider 2D Image | Methyl (2E,4R,5S,6E)-7-[(4'S)-2'-isopropenyl-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methyl-2,6-heptadienoate | C20H26N2O4S2

Methyl (2E,4R,5S,6E)-7-[(4'S)-2'-isopropenyl-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methyl-2,6-heptadienoate

  • Molecular FormulaC20H26N2O4S2
  • Average mass422.561 Da
  • Monoisotopic mass422.133392 Da
  • ChemSpider ID8940042

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2E,4R,5S,6E)-7-[(4'S)-2'-Isopropényl-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl]-3,5-diméthoxy-4-méthyl-2,6-heptadiénoate de méthyle [French] [ACD/IUPAC Name]
2,6-Heptadienoic acid, 7-[(4'S)-4',5'-dihydro-2'-(1-methylethenyl)[2,4'-bithiazol]-4-yl]-3,5-dimethoxy-4-methyl-, methyl ester, (2E,4R,5S,6E)- [ACD/Index Name]
Methyl (2E,4R,5S,6E)-7-[(4'S)-2'-isopropenyl-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methyl-2,6-heptadienoate [ACD/IUPAC Name]
Methyl-(2E,4R,5S,6E)-7-[(4'S)-2'-isopropenyl-4',5'-dihydro-2,4'-bi-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methyl-2,6-heptadienoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 115.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.05
ACD/KOC (pH 5.5): 1722.61
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.14
ACD/KOC (pH 7.4): 1723.24
Polar Surface Area: 124 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 347.4±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.91E-008 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):  0.08883
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.425E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -12.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0258
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2485
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7861
 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):  7.88E-006 Pa (5.91E-008 mm Hg)
  Log Koa (Koawin est  ): 17.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  1.04E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.0076 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.6076 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.475000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.343 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8024
      Log Koc:  3.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.265 (BCF = 1839)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+011  hours   (6.138E+009 days)
    Half-Life from Model Lake : 1.607E+012  hours   (6.696E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       1.01e-006       0.843        1000       
   Water     7.37            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  23.2            8.1e+003     0          
     Persistence Time: 2.37e+003 hr

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