ChemSpider 2D Image | (2-Isopropyl-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine | C13H18N2S

(2-Isopropyl-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine

  • Molecular FormulaC13H18N2S
  • Average mass234.360 Da
  • Monoisotopic mass234.119064 Da
  • ChemSpider ID2917978

More details:

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

(2-Isopropyl-phenyl)-(4-methyl-4,5-dihydro-thiazol-2-yl)-amine
2-Thiazolamine, 4,5-dihydro-4-methyl-N-[2-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2-Isopropylphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(2-Isopropylphenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(2-Isopropylphényl)-4-méthyl-4,5-dihydro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-methyl-N-[2-(propan-2-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
519150-64-2 [RN]
MFCD03479188 [MDL number]

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

Enamine_003026 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.2±25.9 °C
Index of Refraction: 1.602
Molar Refractivity: 70.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 9.21
ACD/KOC (pH 5.5): 77.52
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 120.90
ACD/KOC (pH 7.4): 1017.13
Polar Surface Area: 50 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 206.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  2.28
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0863
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2241
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 11.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7373 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6277
      Log Koc:  3.798 

 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 = 2.998 (BCF = 996.3)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+005  hours   (1.118E+004 days)
    Half-Life from Model Lake : 2.928E+006  hours   (1.22E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          4.09         1000       
   Water     9.59            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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