ChemSpider 2D Image | 4-{2,5-Dimethyl-1-[(2R)-tetrahydro-2-furanylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine | C14H19N3OS

4-{2,5-Dimethyl-1-[(2R)-tetrahydro-2-furanylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine

  • Molecular FormulaC14H19N3OS
  • Average mass277.385 Da
  • Monoisotopic mass277.124878 Da
  • ChemSpider ID1862251

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Thiazolamine, 4-[2,5-dimethyl-1-[[(2R)-tetrahydro-2-furanyl]methyl]-1H-pyrrol-3-yl]- [ACD/Index Name]
4-{2,5-Dimethyl-1-[(2R)-tetrahydro-2-furanylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-{2,5-Dimethyl-1-[(2R)-tetrahydro-2-furanylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-{2,5-Diméthyl-1-[(2R)-tétrahydro-2-furanylméthyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-{2,5-Dimethyl-1-[(2r)-Tetrahydrofuran-2-Ylmethyl]-1h-Pyrrol-3-Yl}-1,3-Thiazol-2-Amine
S0J

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

ZINC03379242 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.4±28.7 °C
Index of Refraction: 1.681
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.08
ACD/KOC (pH 5.5): 358.99
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.83
ACD/KOC (pH 7.4): 432.53
Polar Surface Area: 81 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 204.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  12.93
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  887.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1437
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1924  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9280
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 16.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  3.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8419 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2794
      Log Koc:  3.446 

 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 = 2.102 (BCF = 126.6)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+011  hours   (5.871E+009 days)
    Half-Life from Model Lake : 1.537E+012  hours   (6.405E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.53e-008       1.16         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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