ChemSpider 2D Image | 9-Decen-1-yl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate | C22H37NO4S

9-Decen-1-yl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

  • Molecular FormulaC22H37NO4S
  • Average mass411.599 Da
  • Monoisotopic mass411.244324 Da
  • ChemSpider ID9857750

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-3-(3,3-Diméthyl-2-oxobutanoyl)-2,2-diméthyl-1,3-thiazolidine-4-carboxylate de 9-décén-1-yle [French] [ACD/IUPAC Name]
4-Thiazolidinecarboxylic acid, 3-(3,3-dimethyl-1,2-dioxobutyl)-2,2-dimethyl-, 9-decen-1-yl ester, (4R)- [ACD/Index Name]
9-Decen-1-yl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate [ACD/IUPAC Name]
9-Decen-1-yl-(4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidin-4-carboxylat [German] [ACD/IUPAC Name]
dec-9-en-1-yl (4R)-3-(3,3-dimethyl-2-oxobutanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
9-decen-1-yl (2S)-5,5-dimethyl-1-(3,3-dimethyl-1,2-dioxo-butyl)-2-(4-thiazolidine)carboxylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.1±32.9 °C
Index of Refraction: 1.496
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6772.31
ACD/KOC (pH 5.5): 19214.66
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6772.31
ACD/KOC (pH 7.4): 19214.66
Polar Surface Area: 89 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 393.4±3.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  0.0703
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.233E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5681
   Biowin2 (Non-Linear Model)     :   0.6197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9513  (months      )
   Biowin4 (Primary Survey Model) :   3.3814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5413
   Biowin6 (MITI Non-Linear Model):   0.1823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7195
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  1.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0669 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.003 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3881
      Log Koc:  3.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.329  years  
  Kb Half-Life at pH 7:      13.292  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.418 (BCF = 261.7)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+006  hours   (5.605E+004 days)
    Half-Life from Model Lake : 1.468E+007  hours   (6.115E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.02            3.41         1000       
   Water     5.29            1.44e+003    1000       
   Soil      61              2.88e+003    1000       
   Sediment  33.7            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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