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ChemSpider 2D Image | 5-[2-(1-Piperidinyl)ethyl]-1,3,4-thiadiazol-2-amine | C9H16N4S

5-[2-(1-Piperidinyl)ethyl]-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC9H16N4S
  • Average mass212.315 Da
  • Monoisotopic mass212.109573 Da
  • ChemSpider ID564667

More details:






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

1,3,4-Thiadiazol-2-amine, 5-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
5-[2-(1-Piperidinyl)ethyl]-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[2-(1-Piperidinyl)ethyl]-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[2-(1-Pipéridinyl)éthyl]-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[1,3,4]Thiadiazol, 2-amino-5-(2-piperidin-1-ylethyl)-
[14069-11-5]
14069-11-5 [RN]
5-(2-(piperidin-1-yl)ethyl)-1,3,4-thiadiazol-2-amine
5-(2-Piperidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-ylamine
5-(2-Piperidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl-amine
More...

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

A1975/0083073 [DBID]
BAS 03713248 [DBID]
MFCD01347490 [DBID]
MLS000031859 [DBID]
MLS000114603 [DBID]
SMR000012545 [DBID]
TimTec1_005584 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.2±28.4 °C
Index of Refraction: 1.596
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.38
Polar Surface Area: 83 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 174.0±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  1.512e+005
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1092e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.938E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2621
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2125
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 11.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  0.044 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  0.779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1400 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.5
      Log Koc:  2.148 

 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 = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+009  hours   (8.607E+007 days)
    Half-Life from Model Lake : 2.253E+010  hours   (9.389E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.81e-006       2.46         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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