ChemSpider 2D Image | guanidine, N''-[2-[[(2-amino-5-thiazolyl)methyl]thio]ethyl]-N-cyano-N'-methyl- | C9H14N6S2

guanidine, N''-[2-[[(2-amino-5-thiazolyl)methyl]thio]ethyl]-N-cyano-N'-methyl-

  • Molecular FormulaC9H14N6S2
  • Average mass270.378 Da
  • Monoisotopic mass270.072144 Da
  • ChemSpider ID131650

More details:

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

1-(2-{[(2-Amino-1,3-thiazol-5-yl)methyl]sulfanyl}ethyl)-3-cyan-2-methylguanidin [German] [ACD/IUPAC Name]
1-(2-{[(2-Amino-1,3-thiazol-5-yl)methyl]sulfanyl}ethyl)-3-cyano-2-methylguanidine [ACD/IUPAC Name]
1-(2-{[(2-Amino-1,3-thiazol-5-yl)méthyl]sulfanyl}éthyl)-3-cyano-2-méthylguanidine [French] [ACD/IUPAC Name]
2-(2-{[(2-Amino-1,3-thiazol-5-yl)methyl]sulfanyl}ethyl)-1-cyano-3-methylguanidine
guanidine, N''-[2-[[(2-amino-5-thiazolyl)methyl]thio]ethyl]-N-cyano-N'-methyl-
Guanidine, N-[2-[[(2-amino-5-thiazolyl)methyl]thio]ethyl]-N'-cyano-N''-methyl- [ACD/Index Name]
1-[2-[(2-amino-1,3-thiazol-5-yl)methylsulfanyl]ethyl]-3-cyano-2-methyl -guanidine
120399-29-3 [RN]
Cmateg
Guanidine,N-[2-[[(2-amino-5-thiazolyl)methyl]thio]ethyl]-N'-cyano-N''-methyl-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 465.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction: 1.696
Molar Refractivity: 73.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 33.74
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 39.39
Polar Surface Area: 153 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 189.6±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 5.94E-007 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):  3815
       log Kow used: 0.79 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -16.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3851
   Biowin2 (Non-Linear Model)     :   0.0608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1981
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4279
 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):  7.92E-005 Pa (5.94E-007 mm Hg)
  Log Koa (Koawin est  ): 17.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  1.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.578 
       Mackay model           :  0.752 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4654 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1388
      Log Koc:  3.142 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+015  hours   (1.286E+014 days)
    Half-Life from Model Lake : 3.366E+016  hours   (1.403E+015 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       1.19e-011       2.63         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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