ChemSpider 2D Image | 4-methyl-2-piperidin-1-yl-1,3-thiazole-5-carbaldehyde | C10H14N2OS

4-methyl-2-piperidin-1-yl-1,3-thiazole-5-carbaldehyde

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID1794228

More details:






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

4-Methyl-2-(1-piperidinyl)-1,3-thiazol-5-carbaldehyd [German] [ACD/IUPAC Name]
4-Methyl-2-(1-piperidinyl)-1,3-thiazole-5-carbaldehyde [ACD/IUPAC Name]
4-Méthyl-2-(1-pipéridinyl)-1,3-thiazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
4-Methyl-2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
4-methyl-2-piperidin-1-yl-1,3-thiazole-5-carbaldehyde
5-Thiazolecarboxaldehyde, 4-methyl-2-(1-piperidinyl)- [ACD/Index Name]
[730997-87-2]
4-methyl-2-(piperidin-1-yl)thiazole-5-carbaldehyde
4-Methyl-2-piperidin-1-yl-thiazole-5-carbaldehyde
4-methyl-2-piperidyl-1,3-thiazole-5-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04624838 [DBID]
BAS 10154449 [DBID]
ZINC03287148 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 170.2±25.7 °C
Index of Refraction: 1.602
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 111.36
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.49
ACD/KOC (pH 7.4): 186.69
Polar Surface Area: 61 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 172.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0004 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):  36.27
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14390 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.4622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0880
 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):  0.0533 Pa (0.0004 mm Hg)
  Log Koa (Koawin est  ): 11.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0212 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.3
      Log Koc:  2.018 

 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 = 2.030 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+006  hours   (2.045E+005 days)
    Half-Life from Model Lake : 5.354E+007  hours   (2.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00128         5.83         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.943           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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