ChemSpider 2D Image | 4,5-DIMETHYL-2-ISOPROPYL-3-THIAZOLINE | C8H15NS

4,5-DIMETHYL-2-ISOPROPYL-3-THIAZOLINE

  • Molecular FormulaC8H15NS
  • Average mass157.276 Da
  • Monoisotopic mass157.092514 Da
  • ChemSpider ID459112

More details:

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

2-Isopropyl-4,5-dimethyl-2,5-dihydro-1,3-thiazol [German] [ACD/IUPAC Name]
2-Isopropyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole [ACD/IUPAC Name]
2-Isopropyl-4,5-diméthyl-2,5-dihydro-1,3-thiazole [French] [ACD/IUPAC Name]
2-Isopropyl-4,5-dimethyl-2,5-dihydrothiazole
33120-74-0 [RN]
4,5-DIMETHYL-2-ISOPROPYL-3-THIAZOLINE
Thiazole, 2,5-dihydro-4,5-dimethyl-2-(1-methylethyl)- [ACD/Index Name]
1314982-79-0 [RN]
1-ethyl-4-(2-morpholinoethyl)-3,3-diphenylpyrrolidin-2-one
4,5-dimethyl-2-(propan-2-yl)-2,5-dihydro-1,3-thiazole
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 213.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 82.8±25.4 °C
Index of Refraction: 1.546
Molar Refractivity: 47.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 79.43
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 151.24
ACD/KOC (pH 7.4): 1179.83
Polar Surface Area: 38 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 30.1±7.0 dyne/cm
Molar Volume: 148.4±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):  203.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.298  (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]:  2.615E-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)         :   0.6727
   Biowin2 (Non-Linear Model)     :   0.6847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8516  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2201
   Biowin6 (MITI Non-Linear Model):   0.0915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4308
 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):  36.4 Pa (0.273 mm Hg)
  Log Koa (Koawin est  ): 3.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-008 
       Octanol/air (Koa) model:  1.6E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.98E-006 
       Mackay model           :  6.59E-006 
       Octanol/air (Koa) model:  1.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5791 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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       3.74            8.98         1000       
   Water     29.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  4.31            3.24e+003    0          
     Persistence Time: 211 hr

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