ChemSpider 2D Image | 4-[(4-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amine | C10H17N3S

4-[(4-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amine

  • Molecular FormulaC10H17N3S
  • Average mass211.327 Da
  • Monoisotopic mass211.114319 Da
  • ChemSpider ID1895266

More details:






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

2-Thiazolamine, 4-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
4-[(4-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-[(4-Methyl-1-piperidinyl)methyl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[(4-Méthyl-1-pipéridinyl)méthyl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
MFCD06362471 [MDL number]
2-Thiazolamine, 4-[(4-methyl-1-piperidinyl)methyl]- (9CI)
4-​[(4-​methylpiperidin-​1-​yl)​methyl]​-​1,​3-​thiazol-​2-​amine
4-((4-methylpiperidin-1-yl)methyl)thiazol-2-amine
4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
792954-13-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000566817 [DBID]
SMR000153675 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.4±20.9 °C
Index of Refraction: 1.592
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.55
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 94.13
Polar Surface Area: 70 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 180.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000227 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):  7603
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.485E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2079
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1148
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1395
 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):  0.0303 Pa (0.000227 mm Hg)
  Log Koa (Koawin est  ): 12.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-005 
       Octanol/air (Koa) model:  0.594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00357 
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6820 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1138
      Log Koc:  3.056 

 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 = 0.841 (BCF = 6.94)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.427E+008  hours   (3.511E+007 days)
    Half-Life from Model Lake : 9.193E+009  hours   (3.83E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       9.74e-006       2.38         1000       
   Water     23              900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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