ChemSpider 2D Image | 1-[1-(2-Thienyl)ethyl]-1H-pyrazol-5-amine | C9H11N3S

1-[1-(2-Thienyl)ethyl]-1H-pyrazol-5-amine

  • Molecular FormulaC9H11N3S
  • Average mass193.269 Da
  • Monoisotopic mass193.067368 Da
  • ChemSpider ID2406204

More details:

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

1-[1-(2-Thienyl)ethyl]-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-[1-(2-Thienyl)ethyl]-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-[1-(2-Thiényl)éthyl]-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-[1-(thiophen-2-yl)ethyl]-1H-pyrazol-5-amine
1H-Pyrazol-5-amine, 1-[1-(2-thienyl)ethyl]- [ACD/Index Name]
2-[1-(THIOPHEN-2-YL)ETHYL]PYRAZOL-3-AMINE
956949-76-1 [RN]
[956949-76-1] [RN]
1-(1-(thiophen-2-yl)ethyl)-1H-pyrazol-5-amine
1-(1-thien-2-ylethyl)-1H-pyrazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06502041 [DBID]
MFCD06655423 [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: 381.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.4±23.7 °C
Index of Refraction: 1.683
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.62
ACD/KOC (pH 5.5): 161.74
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.80
ACD/KOC (pH 7.4): 165.02
Polar Surface Area: 72 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 146.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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):  1902
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9548.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -7.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4218
   Biowin2 (Non-Linear Model)     :   0.1621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0112
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0346
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 8.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1073 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.8
      Log Koc:  2.225 

 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 = 0.559 (BCF = 3.619)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.024E+005  hours   (2.093E+004 days)
    Half-Life from Model Lake : 5.481E+006  hours   (2.284E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0147          1.27         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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