ChemSpider 2D Image | 2-sec-Butyl-4,5-dihydrothiazole | C7H13NS

2-sec-Butyl-4,5-dihydrothiazole

  • Molecular FormulaC7H13NS
  • Average mass143.250 Da
  • Monoisotopic mass143.076874 Da
  • ChemSpider ID142398

More details:






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

2-(sec-butyl)thiazoline
2-sec-Butyl-4,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-sec-Butyl-4,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-sec-Butyl-4,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2-sec-Butyl-4,5-dihydrothiazole [Wiki]
Thiazole, 4,5-dihydro-2-(1-methylpropyl)- [ACD/Index Name]
2-(1-methylpropyl)-4,5-dihydrothiazole
2-(sec-butyl)-4,5-dihydrothiazole
4,5-Dihydro-2-(1-methylpropyl)thiazole
56367-27-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 193.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 70.5±18.7 °C
Index of Refraction: 1.551
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 105.51
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 135.86
Polar Surface Area: 38 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 34.3±7.0 dyne/cm
Molar Volume: 133.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Modified Grain method)
    Subcooled liquid VP: 0.413 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):  29.37
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -2.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.7260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8826  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3250
   Biowin6 (MITI Non-Linear Model):   0.3169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2971
 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):  55.1 Pa (0.413 mm Hg)
  Log Koa (Koawin est  ): 6.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  9.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  7.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5886 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  856.1
      Log Koc:  2.933 

 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 = 2.403 (BCF = 252.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.1  hours
    Half-Life from Model Lake :      221.5  hours   (9.229 days)

 Removal In Wastewater Treatment:
    Total removal:              33.48  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.70  percent
    Total to Air:                2.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            20.4         1000       
   Water     20.8            360          1000       
   Soil      74.5            720          1000       
   Sediment  2.82            3.24e+003    0          
     Persistence Time: 463 hr




                    

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