ChemSpider 2D Image | 4-(1,2-Dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine | C13H13N3S

4-(1,2-Dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine

  • Molecular FormulaC13H13N3S
  • Average mass243.327 Da
  • Monoisotopic mass243.083023 Da
  • ChemSpider ID817019

More details:

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

2-Thiazolamine, 4-(1,2-dimethyl-1H-indol-3-yl)- [ACD/Index Name]
4-(1,2-Dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(1,2-Dimethyl-1H-indol-3-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(1,2-Diméthyl-1H-indol-3-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
2-thiazolamine, 4-(1,2-dimethyl-1H-indol-3-yl)
4-(1,2-dimethyl-1H-indol-3-yl)thiazol-2-amine
4-(1,2-Dimethyl-1H-indol-3-yl)-thiazol-2-ylamine
4-(1,2-dimethylindol-3-yl)-1,3-thiazol-2-amine
4-(1,2-dimethylindol-3-yl)-1,3-thiazole-2-ylamine
843622-17-3 [RN]
More...

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

A4094/0174548 [DBID]
BAS 12143665 [DBID]
MFCD03848201 [DBID]
ZINC00533475 [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: 466.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.8±25.4 °C
Index of Refraction: 1.714
Molar Refractivity: 71.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 97.61
ACD/KOC (pH 5.5): 876.23
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.38
ACD/KOC (pH 7.4): 1053.67
Polar Surface Area: 72 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 181.4±7.0 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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  16.27
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  134.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0865
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3702
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 14.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  83.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2566 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.573E+004
      Log Koc:  4.197 

 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 = 2.185 (BCF = 153)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+009  hours   (9.466E+007 days)
    Half-Life from Model Lake : 2.478E+010  hours   (1.033E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.34e-006       1.26         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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