ChemSpider 2D Image | 3372 | C7H11NS

3372

  • Molecular FormulaC7H11NS
  • Average mass141.234 Da
  • Monoisotopic mass141.061218 Da
  • ChemSpider ID453179

More details:






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

18277-27-5 [RN]
2-(1-Methylpropyl)thiazole
2-(Butan-2-yl)-1,3-thiazole
242-154-3 [EINECS]
2-sec-Butyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-sec-Butyl-1,3-thiazole [ACD/IUPAC Name]
2-sec-Butyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-sec-Butylthiazole [ACD/IUPAC Name]
3372
More...

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

55W190Y3Q7 [DBID]
UNII:55W190Y3Q7 [DBID]
AI3-35568 [DBID]
FEMA No. 3372 [DBID]
W337218_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 176.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 59.4±0.0 °C
Index of Refraction: 1.511
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.26
ACD/KOC (pH 5.5): 454.15
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.46
ACD/KOC (pH 7.4): 456.60
Polar Surface Area: 41 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 138.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.399  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  255.2
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -3.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.8292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3489
   Biowin6 (MITI Non-Linear Model):   0.3588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4307
 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):  48.5 Pa (0.364 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-008 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1910 E-12 cm3/molecule-sec
      Half-Life =     1.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-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 = 1.564 (BCF = 36.63)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.57  hours   (2.982 days)
    Half-Life from Model Lake :      880.4  hours   (36.68 days)

 Removal In Wastewater Treatment:
    Total removal:               5.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.08  percent
    Total to Air:                0.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.48            35.7         1000       
   Water     24.8            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.371           3.24e+003    0          
     Persistence Time: 465 hr




                    

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