ChemSpider 2D Image | 4-[1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine | C14H15N3OS

4-[1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine

  • Molecular FormulaC14H15N3OS
  • Average mass273.353 Da
  • Monoisotopic mass273.093567 Da
  • ChemSpider ID1906005

More details:

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

2-Thiazolamine, 4-[1-(2-furanylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]- [ACD/Index Name]
4-[1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-[1-(2-Furylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-[1-(2-Furylméthyl)-2,5-diméthyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
1171580-10-1 [RN]
4-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
4-{1-[(furan-2-yl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-1,3-thiazol-2-amine
793716-02-6 [RN]
MFCD06364465 [MDL number]
ZINC03867654

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

ZINC03441686 [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: 448.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.8±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: 2.72
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 61.59
ACD/KOC (pH 5.5): 631.30
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.61
ACD/KOC (pH 7.4): 754.50
Polar Surface Area: 85 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  4.571
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4930
   Biowin2 (Non-Linear Model)     :   0.1644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3104  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1905
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6698
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  260 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2060 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.135E+004
      Log Koc:  4.711 

 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 = 2.530 (BCF = 339.1)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.645E+009  hours   (1.102E+008 days)
    Half-Life from Model Lake : 2.885E+010  hours   (1.202E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       4.23e-006       1.28         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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