ChemSpider 2D Image | Ethyl (2S,3Z)-3-(2-furyl)-2-{[(S)-(2,4,6-triisopropylphenyl)sulfinyl]amino}-3-hepten-5-ynoate | C28H37NO4S

Ethyl (2S,3Z)-3-(2-furyl)-2-{[(S)-(2,4,6-triisopropylphenyl)sulfinyl]amino}-3-hepten-5-ynoate

  • Molecular FormulaC28H37NO4S
  • Average mass483.663 Da
  • Monoisotopic mass483.244324 Da
  • ChemSpider ID9873449

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3Z)-3-(2-Furyl)-2-{[(S)-(2,4,6-triisopropylphényl)sulfinyl]amino}-3-heptén-5-ynoate d'éthyle [French] [ACD/IUPAC Name]
2-Furanpropanoic acid, β-2-butyn-1-ylidene-α-[[(S)-[2,4,6-tris(1-methylethyl)phenyl]sulfinyl]amino]-, ethyl ester, (αS,βZ)- [ACD/Index Name]
Ethyl (2S,3Z)-3-(2-furyl)-2-{[(S)-(2,4,6-triisopropylphenyl)sulfinyl]amino}-3-hepten-5-ynoate [ACD/IUPAC Name]
Ethyl-(2S,3Z)-3-(2-furyl)-2-{[(S)-(2,4,6-triisopropylphenyl)sulfinyl]amino}-3-hepten-5-inoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.1±34.3 °C
Index of Refraction: 1.572
Molar Refractivity: 139.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.73
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 144897.63
ACD/KOC (pH 5.5): 172125.83
ACD/LogD (pH 7.4): 7.09
ACD/BCF (pH 7.4): 143166.95
ACD/KOC (pH 7.4): 170069.94
Polar Surface Area: 88 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 423.4±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-012  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  0.0001991
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.029E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0460  (months      )
   Biowin4 (Primary Survey Model) :   3.1733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3630
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5633
 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):  9.49E-008 Pa (7.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  2.01E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.7774 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.653000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.014 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.23E+006
      Log Koc:  6.859 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.715 (BCF = 5191)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.849E+008  hours   (2.854E+007 days)
    Half-Life from Model Lake : 7.472E+009  hours   (3.113E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00402         0.799        1000       
   Water     1.3             1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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