ChemSpider 2D Image | FR117016 | C16H15N7S2

FR117016

  • Molecular FormulaC16H15N7S2
  • Average mass369.467 Da
  • Monoisotopic mass369.083038 Da
  • ChemSpider ID394469

More details:

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

1-(4-{5-[(1H-Benzimidazol-2-ylamino)methyl]-2-thienyl}-1,3-thiazol-2-yl)guanidin [German] [ACD/IUPAC Name]
1-(4-{5-[(1H-Benzimidazol-2-ylamino)methyl]-2-thienyl}-1,3-thiazol-2-yl)guanidine [ACD/IUPAC Name]
1-(4-{5-[(1H-Benzimidazol-2-ylamino)méthyl]-2-thiényl}-1,3-thiazol-2-yl)guanidine [French] [ACD/IUPAC Name]
1-(4-{5-[(1H-benzimidazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine
FR117016
Guanidine, N-[4-[5-[(1H-benzimidazol-2-ylamino)methyl]-2-thienyl]-2-thiazolyl]- [ACD/Index Name]
2-(4-{5-[(1H-1,3-benzodiazol-2-ylamino)methyl]thiophen-2-yl}-1,3-thiazol-2-yl)guanidine
2-[4-(5-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}thiophen-2-yl)-1,3-thiazol-2-yl]guanidine
CHEMBL93647
FR0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS210542 [DBID]
AIDS-210542 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 691.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.3±3.0 kJ/mol
Flash Point: 372.0±34.3 °C
Index of Refraction: 1.868
Molar Refractivity: 100.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.40
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 13.49
ACD/KOC (pH 7.4): 152.04
Polar Surface Area: 174 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 80.2±7.0 dyne/cm
Molar Volume: 222.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.98  (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: 2.99E-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):  31.06
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -22.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3384
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2500  (months      )
   Biowin4 (Primary Survey Model) :   3.2078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5399
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1171
 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):  3.99E-010 Pa (2.99E-012 mm Hg)
  Log Koa (Koawin est  ): 25.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E+003 
       Octanol/air (Koa) model:  2.02E+013 
   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 = 273.5245 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.155 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.711E+005
      Log Koc:  5.757 

 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 = 2.181 (BCF = 151.9)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.895E+020  hours   (2.873E+019 days)
    Half-Life from Model Lake : 7.522E+021  hours   (3.134E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       4.72e-012       0.938        1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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