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Search term: MF = 'C_{12}H_{17}N_{3}S'
ChemSpider 2D Image | 4-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine | C12H17N3S

4-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine

  • Molecular FormulaC12H17N3S
  • Average mass235.348 Da
  • Monoisotopic mass235.114319 Da
  • ChemSpider ID4997553

More details:

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

2-Thiazolamine, 4-[2,5-dimethyl-1-(1-methylethyl)-1H-pyrrol-3-yl]- [ACD/Index Name]
4-(1-Isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(1-Isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(1-Isopropyl-2,5-diméthyl-1H-pyrrol-3-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
4-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
887694-93-1 [RN]
4-(1-Isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-thiazol-2-ylamine
4-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1,3-thiazol-2-amine
4-[2,5-dimethyl-1-(methylethyl)pyrrol-3-yl]-1,3-thiazole-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13743991 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 384.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.5±24.6 °C
    Index of Refraction: 1.635
    Molar Refractivity: 68.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 57.22
    ACD/KOC (pH 5.5): 599.10
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.30
    ACD/KOC (pH 7.4): 715.10
    Polar Surface Area: 72 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 192.1±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):  380.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-005 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):  10.37
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  308.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.912E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5111
   Biowin2 (Non-Linear Model)     :   0.2524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0962
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7011
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 13.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  8.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5466 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6853
      Log Koc:  3.836 

 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 = 2.400 (BCF = 251.4)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+008  hours   (4.666E+006 days)
    Half-Life from Model Lake : 1.222E+009  hours   (5.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       6e-005          1.27         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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