ChemSpider 2D Image | 5-Isopropyl-2,2-dimethyl-2,5-dihydro-1,3-thiazole | C8H15NS

5-Isopropyl-2,2-dimethyl-2,5-dihydro-1,3-thiazole

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID2325851

More details:

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

5-Isopropyl-2,2-dimethyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
5-Isopropyl-2,2-dimethyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
5-Isopropyl-2,2-diméthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2,5-dihydro-2,2-dimethyl-5-(1-methylethyl)- [ACD/Index Name]
108284-85-1 [RN]
2,2-Dimethyl-5-isopropyl-3-thiazoline
3-Thiazoline, 2,2-dimethyl-5-isopropyl-
5-isopropyl-2,2-dimethyl-2,5-dihydrothiazole
MFCD01680823
Thiazole, 2,5-dihydro-2,2-dimethyl-5-(1-methylethyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 229.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 92.8±27.3 °C
Index of Refraction: 1.530
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 6.93
ACD/KOC (pH 5.5): 78.14
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 48.38
ACD/KOC (pH 7.4): 545.70
Polar Surface Area: 38 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.9±7.0 dyne/cm
Molar Volume: 153.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.58
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.055E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  0.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4887
   Biowin2 (Non-Linear Model)     :   0.2793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.1305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0966
 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):  56.3 Pa (0.422 mm Hg)
  Log Koa (Koawin est  ): 3.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-008 
       Octanol/air (Koa) model:  1.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  1.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9341 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1053
      Log Koc:  3.022 

 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 = 2.433 (BCF = 271.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.044 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.296  hours
    Half-Life from Model Lake :      119.3  hours   (4.971 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    20.12  percent
    Total to Air:               75.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.19            12.3         1000       
   Water     27.5            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  7.64            8.1e+003     0          
     Persistence Time: 285 hr

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