ChemSpider 2D Image | C-[2-(4-Methoxy-phenyl)-thiazol-4-yl]-methylamine | C11H12N2OS

C-[2-(4-Methoxy-phenyl)-thiazol-4-yl]-methylamine

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID12924619

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

1-[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methanamin [German] [ACD/IUPAC Name]
1-[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methanamine [ACD/IUPAC Name]
1-[2-(4-Méthoxyphényl)-1,3-thiazol-4-yl]méthanamine [French] [ACD/IUPAC Name]
4-Thiazolemethanamine, 2-(4-methoxyphenyl)- [ACD/Index Name]
857997-91-2 [RN]
C-[2-(4-Methoxy-phenyl)-thiazol-4-yl]-methylamine
(2-(4-Methoxyphenyl)thiazol-4-yl)methanamine
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanamine
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylamine
[857997-91-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15847]
    • Safety:

      20/21/22 Novochemy [NC-15847]
      20/21/36/37/39 Novochemy [NC-15847]
      GHS07; GHS09 Novochemy [NC-15847]
      H304; H332 Novochemy [NC-15847]
      P309+P311; P211; P242 Novochemy [NC-15847]
      R22 Novochemy [NC-15847]
      Warning Novochemy [NC-15847]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.5±30.7 °C
Index of Refraction: 1.605
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.11
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 6.33
ACD/KOC (pH 7.4): 109.47
Polar Surface Area: 76 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 181.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.87E-005 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):  1.632e+004
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2044.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.999E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -10.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9284
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2711
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6273
 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):  0.00916 Pa (6.87E-005 mm Hg)
  Log Koa (Koawin est  ): 11.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3635 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5671
      Log Koc:  3.754 

 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 = 3.16)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.389E+008  hours   (1.829E+007 days)
    Half-Life from Model Lake : 4.788E+009  hours   (1.995E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.26e-005       5.31         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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