ChemSpider 2D Image | etintidine | C12H16N6S

etintidine

  • Molecular FormulaC12H16N6S
  • Average mass276.361 Da
  • Monoisotopic mass276.115723 Da
  • ChemSpider ID132380

More details:

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

1-Cyan-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(2-propin-1-yl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-(2-propyn-1-yl)guanidine [ACD/IUPAC Name]
1-Cyano-3-(2-{[(5-méthyl-1H-imidazol-4-yl)méthyl]sulfanyl}éthyl)-2-(2-propyn-1-yl)guanidine [French] [ACD/IUPAC Name]
etintidine [INN]
Guanidine, N-cyano-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-N''-2-propyn-1-yl- [ACD/Index Name]
274-036-2 [EINECS]
2-Cyano-1-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)-3-(2-propynyl)guanidine
A60Z457SSF
etintidina
Etintidina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 495.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.5±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 79.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 33.42
Polar Surface Area: 114 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 230.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.71E-008 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):  3594
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5895e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.578E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -14.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6706
   Biowin2 (Non-Linear Model)     :   0.4162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3805  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4395
 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):  2.28E-006 Pa (1.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32 
       Octanol/air (Koa) model:  174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4654 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3125
      Log Koc:  3.495 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.679E+012  hours   (1.95E+011 days)
    Half-Life from Model Lake : 5.105E+013  hours   (2.127E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.07e-007       1.67         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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