ChemSpider 2D Image | Amthamine | C6H11N3S

Amthamine

  • Molecular FormulaC6H11N3S
  • Average mass157.237 Da
  • Monoisotopic mass157.067368 Da
  • ChemSpider ID112538

More details:






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

5-(2-Aminoethyl)-4-methyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-(2-Aminoethyl)-4-methyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-(2-Aminoéthyl)-4-méthyl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-Thiazoleethanamine, 2-amino-4-methyl- [ACD/Index Name]
Amthamine
142437-67-0 [RN]
2-AMINO-4-METHYLTHIAZOLE-5-ETHANAMINE
2-Amino-5-(2-aminoethyl)-4-methylthiazole
5-(2-aminoethyl)-4-methyl-2-thiazolamine
5-(2-Aminoethyl)-4-methylthiazol-2-amine
More...

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

NCGC00024719-01 [DBID]
Tocris-0668 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 325.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.6±23.7 °C
Index of Refraction: 1.623
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 127.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000349  (Modified Grain method)
    Subcooled liquid VP: 0.00189 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):  2.273e+005
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.381e+005 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 :   2.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -11.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1551
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2680
 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):  0.252 Pa (0.00189 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00043 
       Mackay model           :  0.000951 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3688 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.1
      Log Koc:  2.241 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+009  hours   (1.36E+008 days)
    Half-Life from Model Lake : 3.559E+010  hours   (1.483E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.05e-006       7.47         1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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