ChemSpider 2D Image | N-{[6-(2-Carbamimidamido-1,3-thiazol-4-yl)pyridin-2-yl]methyl}acetamide | C12H14N6OS

N-{[6-(2-Carbamimidamido-1,3-thiazol-4-yl)pyridin-2-yl]methyl}acetamide

  • Molecular FormulaC12H14N6OS
  • Average mass290.344 Da
  • Monoisotopic mass290.094971 Da
  • ChemSpider ID8622359

More details:

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

acetamide, N-[[6-[2-[(aminoiminomethyl)amino]-4-thiazolyl]-2-pyridinyl]methyl]-
Acetamide, N-[[6-[2-[(diaminomethylene)amino]-4-thiazolyl]-2-pyridinyl]methyl]- [ACD/Index Name]
N-[(6-{2-[(Diaminomethylen)amino]-1,3-thiazol-4-yl}-2-pyridinyl)methyl]acetamid [German] [ACD/IUPAC Name]
N-[(6-{2-[(Diaminomethylene)amino]-1,3-thiazol-4-yl}-2-pyridinyl)methyl]acetamide [ACD/IUPAC Name]
N-[(6-{2-[(Diaminométhylène)amino]-1,3-thiazol-4-yl}-2-pyridinyl)méthyl]acétamide [French] [ACD/IUPAC Name]
N-{[6-(2-Carbamimidamido-1,3-thiazol-4-yl)pyridin-2-yl]methyl}acetamide
135450-94-1 [RN]
4-(6-(ACETAMIDOMETHYL)(PYRIDIN-2-YL))-2-GUANIDINOTHIAZOLE
4-(6-(acetamidomethyl)pyridin-2-yl)-2-guanidinothiazole
N-((6-(2-Guanidinothiazol-4-yl)pyridin-2-yl)methyl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 77.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 28.69
Polar Surface Area: 148 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 66.7±7.0 dyne/cm
Molar Volume: 192.1±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 8.98E-009 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):  2321
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -22.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6649
   Biowin2 (Non-Linear Model)     :   0.4848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  1.2E-006 Pa (8.98E-009 mm Hg)
  Log Koa (Koawin est  ): 23.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  1.44E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6966 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.259E+004
      Log Koc:  4.513 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.943E+021  hours   (1.226E+020 days)
    Half-Life from Model Lake :  3.21E+022  hours   (1.338E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.45e-016       4.61         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement