ChemSpider 2D Image | 2-{[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl](isobutyl)amino}-2-oxoethyl (3,5-dimethylphenoxy)acetate | C20H29NO6S

2-{[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl](isobutyl)amino}-2-oxoethyl (3,5-dimethylphenoxy)acetate

  • Molecular FormulaC20H29NO6S
  • Average mass411.512 Da
  • Monoisotopic mass411.171570 Da
  • ChemSpider ID6161963

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3,5-Diméthylphénoxy)acétate de 2-{[(3R)-1,1-dioxydotétrahydro-3-thiophényl](isobutyl)amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl](isobutyl)amino}-2-oxoethyl (3,5-dimethylphenoxy)acetate [ACD/IUPAC Name]
2-{[(3R)-1,1-Dioxidotetrahydro-3-thiophenyl](isobutyl)amino}-2-oxoethyl-(3,5-dimethylphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(3,5-dimethylphenoxy)-, 2-[(2-methylpropyl)[(3R)-tetrahydro-1,1-dioxido-3-thienyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

ZINC06027413 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.3±31.5 °C
Index of Refraction: 1.550
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.93
ACD/KOC (pH 5.5): 337.78
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.93
ACD/KOC (pH 7.4): 337.78
Polar Surface Area: 98 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 332.4±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  37.91
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.784E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -12.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1772
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1680  (months      )
   Biowin4 (Primary Survey Model) :   3.6285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4311
   Biowin6 (MITI Non-Linear Model):   0.1282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2204 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3614
      Log Koc:  3.558 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.034E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.625  hours  
  Kb Half-Life at pH 7:       7.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.955 (BCF = 9.02)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+011  hours   (9.48E+009 days)
    Half-Life from Model Lake : 2.482E+012  hours   (1.034E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       5.72e-006       1.34         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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