ChemSpider 2D Image | 4-(1-Allyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,3-thiazol-2-amine | C11H15N3S

4-(1-Allyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,3-thiazol-2-amine

  • Molecular FormulaC11H15N3S
  • Average mass221.322 Da
  • Monoisotopic mass221.098663 Da
  • ChemSpider ID168977

More details:

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

108351-91-3 [RN]
2-Thiazolamine, 4-[1,2,5,6-tetrahydro-1-(2-propen-1-yl)-3-pyridinyl]- [ACD/Index Name]
4-(1-Allyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(1-Allyl-1,2,5,6-tetrahydro-3-pyridinyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(1-Allyl-1,2,5,6-tétrahydro-3-pyridinyl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-[1-(prop-2-en-1-yl)-1,2,5,6-tetrahydropyridin-3-yl]-1,3-thiazol-2-amine
4-[1,2,5,6-Tetrahydro-1-(2-propen-1-yl)-3-pyridinyl]-2-thiazolamine
118373-81-2 [RN]
2-Thiazolamine,4-[1,2,5,6-tetrahydro-1-(2-propen-1-yl)-3-pyridinyl]-
4-(1,2,5,6-Tetrahydro-1-allyl-3-pyridinyl)-2-thiazolamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 120697 [DBID]
PD-120697 [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: 383.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.8±24.6 °C
Index of Refraction: 1.612
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 98.05
Polar Surface Area: 70 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 187.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  1968
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36955 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 :   4.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2032
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1320  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0472
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2402
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 13.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  5.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5616 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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 = 1.323 (BCF = 21.04)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+009  hours   (7.407E+007 days)
    Half-Life from Model Lake : 1.939E+010  hours   (8.08E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3.99e-006       0.244        1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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