ChemSpider 2D Image | N-[(2-Thienylcarbonyl)oxy]-3-pyridinecarboximidamide | C11H9N3O2S

N-[(2-Thienylcarbonyl)oxy]-3-pyridinecarboximidamide

  • Molecular FormulaC11H9N3O2S
  • Average mass247.273 Da
  • Monoisotopic mass247.041550 Da
  • ChemSpider ID2133815

More details:






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

3-Pyridinecarboximidamide, N'-[(2-thienylcarbonyl)oxy]-
3-Pyridinecarboximidamide, N-[(2-thienylcarbonyl)oxy]- [ACD/Index Name]
N-[(2-Thienylcarbonyl)oxy]-3-pyridincarboximidamid [German] [ACD/IUPAC Name]
N-[(2-Thienylcarbonyl)oxy]-3-pyridinecarboximidamide [ACD/IUPAC Name]
N-[(2-Thiénylcarbonyl)oxy]-3-pyridinecarboximidamide [French] [ACD/IUPAC Name]
N'-[(2-Thienylcarbonyl)oxy]pyridine-3-carboximidamide
(Z)-[AMINO(PYRIDIN-3-YL)METHYLIDENE]AMINO THIOPHENE-2-CARBOXYLATE
[[amino(pyridin-3-yl)methylidene]amino] thiophene-2-carboxylate
369398-54-9 [RN]
AC1MENRZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00678458 [DBID]
ZINC03905213 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 426.1±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±28.2 °C
Index of Refraction: 1.670
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.86
ACD/KOC (pH 5.5): 191.89
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.88
ACD/KOC (pH 7.4): 192.11
Polar Surface Area: 106 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 177.2±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-006  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  9752
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.259e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.374E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -10.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4753
   Biowin2 (Non-Linear Model)     :   0.1052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0005
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8091
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.0526 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5026 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4978
      Log Koc:  3.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+009  hours   (1.138E+008 days)
    Half-Life from Model Lake :  2.98E+010  hours   (1.242E+009 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       4.74e-006       8.42         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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