ChemSpider 2D Image | 1-[4-(2-Carbamimidamido-1,3-thiazol-4-yl)butyl]-2-cyano-3-methylguanidine | C11H18N8S

1-[4-(2-Carbamimidamido-1,3-thiazol-4-yl)butyl]-2-cyano-3-methylguanidine

  • Molecular FormulaC11H18N8S
  • Average mass294.379 Da
  • Monoisotopic mass294.137512 Da
  • ChemSpider ID15252928

More details:

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

1-[4-(2-Carbamimidamido-1,3-thiazol-4-yl)butyl]-2-cyan-3-methylguanidin [German] [ACD/IUPAC Name]
1-[4-(2-Carbamimidamido-1,3-thiazol-4-yl)butyl]-2-cyano-3-methylguanidine [ACD/IUPAC Name]
1-[4-(2-Carbamimidamido-1,3-thiazol-4-yl)butyl]-2-cyano-3-méthylguanidine [French] [ACD/IUPAC Name]
Guanidine, N-(4-(2-((aminoiminomethyl)amino)-4-thiazolyl)butyl)-N'-cyano-N''-methyl-
Guanidine, N-[4-[2-[(aminoiminomethyl)amino]-4-thiazolyl]butyl]-N''-cyano-N'-methyl- [ACD/Index Name]
2-guanidino-4-(4-(2-cyano-3-methylguanidino)butyl)thiazole
69014-64-8 [RN]
N-{4-[4-(N''-CYANO-N'-METHYLCARBAMIMIDAMIDO)BUTYL]-1,3-THIAZOL-2-YL}GUANIDINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.2±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.71
Polar Surface Area: 163 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 208.8±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  4990
       log Kow used: 0.50 (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 :   3.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -19.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2201
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3394
 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):  1.08E-005 Pa (8.09E-008 mm Hg)
  Log Koa (Koawin est  ): 20.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.278 
       Octanol/air (Koa) model:  5.45E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.6231 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3242
      Log Koc:  3.511 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+018  hours   (1.199E+017 days)
    Half-Life from Model Lake :  3.14E+019  hours   (1.308E+018 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       7.48e-014       1.52         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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