ChemSpider 2D Image | 2-{4-[({2-[(5-{[2-(Diethylamino)ethyl]amino}-4-methyl-4H-1,2,4,6-thiatriazin-3-yl)amino]ethyl}sulfanyl)methyl]-1,1-dioxido-1,3-thiazol-2-yl}guanidine | C16H30N10O2S3

2-{4-[({2-[(5-{[2-(Diethylamino)ethyl]amino}-4-methyl-4H-1,2,4,6-thiatriazin-3-yl)amino]ethyl}sulfanyl)methyl]-1,1-dioxido-1,3-thiazol-2-yl}guanidine

  • Molecular FormulaC16H30N10O2S3
  • Average mass490.670 Da
  • Monoisotopic mass490.171539 Da
  • ChemSpider ID129066

More details:

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

2-{4-[({2-[(5-{[2-(Diethylamino)ethyl]amino}-4-methyl-4H-1,2,4,6-thiatriazin-3-yl)amino]ethyl}sulfanyl)methyl]-1,1-dioxido-1,3-thiazol-2-yl}guanidin [German] [ACD/IUPAC Name]
2-{4-[({2-[(5-{[2-(Diethylamino)ethyl]amino}-4-methyl-4H-1,2,4,6-thiatriazin-3-yl)amino]ethyl}sulfanyl)methyl]-1,1-dioxido-1,3-thiazol-2-yl}guanidine [ACD/IUPAC Name]
2-{4-[({2-[(5-{[2-(Diéthylamino)éthyl]amino}-4-méthyl-4H-1,2,4,6-thiatriazin-3-yl)amino]éthyl}sulfanyl)méthyl]-1,1-dioxydo-1,3-thiazol-2-yl}guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-[4-[[[2-[[5-[[2-(diethylamino)ethyl]amino]-4-methyl-4H-1,2,4,6-thiatriazin-3-yl]amino]ethyl]thio]methyl]-1,1-dioxido-2-thiazolyl]- [ACD/Index Name]
91257-64-6 [RN]
Guanidine, (4-(((2-((5-((2-(diethylamino)ethyl)amino)-4-methyl-4H-1,2,4,6-thiatriazin-3-yl)amino)ethyl)thio)methyl)-2-thiazolyl)-, S,S-dioxide

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

E 1309 [DBID]
E-1309 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 660.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.5±34.3 °C
Index of Refraction: 1.709
Molar Refractivity: 126.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -4.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 66.1±7.0 dyne/cm
Molar Volume: 323.0±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) =  -4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-015  (Modified Grain method)
    Subcooled liquid VP: 2.98E-012 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):  1e+006
       log Kow used: -4.26 (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 :   1.21E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.26  (KowWin est)
  Log Kaw used:  -29.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3087
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8601  (months      )
   Biowin4 (Primary Survey Model) :   2.8518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4791
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3691
 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):  3.97E-010 Pa (2.98E-012 mm Hg)
  Log Koa (Koawin est  ): 25.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E+003 
       Octanol/air (Koa) model:  2.73E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 421.1099 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.288 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.724E+005
      Log Koc:  5.988 

 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: -4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+028  hours   (4.466E+026 days)
    Half-Life from Model Lake : 1.169E+029  hours   (4.872E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.61e-019       0.595        1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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