ChemSpider 2D Image | 2-(5-Hexen-1-yl)-2-methyl-1,3-thiazolidine | C10H19NS

2-(5-Hexen-1-yl)-2-methyl-1,3-thiazolidine

  • Molecular FormulaC10H19NS
  • Average mass185.330 Da
  • Monoisotopic mass185.123825 Da
  • ChemSpider ID2319884

More details:

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

2-(5-Hexen-1-yl)-2-methyl-1,3-thiazolidin [German] [ACD/IUPAC Name]
2-(5-Hexen-1-yl)-2-methyl-1,3-thiazolidine [ACD/IUPAC Name]
2-(5-Hexén-1-yl)-2-méthyl-1,3-thiazolidine [French] [ACD/IUPAC Name]
Thiazolidine, 2-(5-hexen-1-yl)-2-methyl- [ACD/Index Name]
2-(5-Hexenyl)-2-methylthiazolidine
75606-61-0 [RN]
Thiazolidine, 2-(5-hexenyl)-2-methyl-

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

BRN 5497387 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.8±20.4 °C
Index of Refraction: 1.483
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.23
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 31.45
Polar Surface Area: 37 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 201.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00573  (Modified Grain method)
    Subcooled liquid VP: 0.0139 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):  368.1
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.796E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -2.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6292
   Biowin2 (Non-Linear Model)     :   0.4412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.3979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2429
 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):  1.85 Pa (0.0139 mm Hg)
  Log Koa (Koawin est  ): 5.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  1.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  1.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1279 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 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): 9.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2766
      Log Koc:  3.442 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.146 (BCF = 140.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.415  hours
    Half-Life from Model Lake :      173.2  hours   (7.217 days)

 Removal In Wastewater Treatment:
    Total removal:              24.93  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.52  percent
    Total to Air:                7.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            2.13         1000       
   Water     12.3            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 950 hr

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