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Search term: MF = 'C_{9}H_{12}N_{2}OS'
ChemSpider 2D Image | 2-PIPERIDINOTHIAZOLE-5-CARBOXALDEHYDE | C9H12N2OS

2-PIPERIDINOTHIAZOLE-5-CARBOXALDEHYDE

  • Molecular FormulaC9H12N2OS
  • Average mass196.269 Da
  • Monoisotopic mass196.067032 Da
  • ChemSpider ID1221177

More details:

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

129865-52-7 [RN]
2-(1-Piperidinyl)-1,3-thiazol-5-carbaldehyd [German] [ACD/IUPAC Name]
2-(1-Piperidinyl)-1,3-thiazole-5-carbaldehyde [ACD/IUPAC Name]
2-(1-Pipéridinyl)-1,3-thiazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
2-(Piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
2-Piperidino-1,3-thiazole-5-carbaldehyde
2-PIPERIDINOTHIAZOLE-5-CARBOXALDEHYDE
5-Thiazolecarboxaldehyde, 2-(1-piperidinyl)- [ACD/Index Name]
[129865-52-7] [RN]
2-(1-Piperidino)thiazole-5-carboxaldehyde
More...

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

MFCD01568826 [DBID]
ASN 15490896 [DBID]
ZINC01392622 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 342.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 160.6±25.7 °C
Index of Refraction: 1.613
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.34
ACD/KOC (pH 5.5): 111.07
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.12
ACD/KOC (pH 7.4): 127.16
Polar Surface Area: 61 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 156.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000812 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):  125.6
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.323E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7335
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5617
   Biowin6 (MITI Non-Linear Model):   0.5166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8117
 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):  0.108 Pa (0.000812 mm Hg)
  Log Koa (Koawin est  ): 11.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  0.0383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.754 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6486 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.11
      Log Koc:  1.800 

 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 = 1.609 (BCF = 40.64)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.224E+006  hours   (2.177E+005 days)
    Half-Life from Model Lake : 5.699E+007  hours   (2.375E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0012          5.88         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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