Found 912 results

Search term: MF = 'C_{10}H_{11}N_{5}S'
ChemSpider 2D Image | 1-[4-(3-Aminophenyl)-1,3-thiazol-2-yl]guanidine | C10H11N5S

1-[4-(3-Aminophenyl)-1,3-thiazol-2-yl]guanidine

  • Molecular FormulaC10H11N5S
  • Average mass233.293 Da
  • Monoisotopic mass233.073517 Da
  • ChemSpider ID10439135

More details:

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

1-[4-(3-Aminophenyl)-1,3-thiazol-2-yl]guanidin [German] [ACD/IUPAC Name]
1-[4-(3-Aminophenyl)-1,3-thiazol-2-yl]guanidine [ACD/IUPAC Name]
1-[4-(3-Aminophényl)-1,3-thiazol-2-yl]guanidine [French] [ACD/IUPAC Name]
72801-60-6 [RN]
Guanidine, N-[4-(3-aminophenyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine
1-(4-(3-Aminophenyl)thiazol-2-yl)guanidine
145066-50-8 [RN]
2-(4-(3-Aminophenyl)thiazol-2-yl)guanidine
2-guanidino-4-(3-aminophenyl)thiazole
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 543.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±30.7 °C
Index of Refraction: 1.778
Molar Refractivity: 63.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.13
ACD/KOC (pH 5.5): 106.43
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.17
ACD/KOC (pH 7.4): 127.89
Polar Surface Area: 132 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 73.3±7.0 dyne/cm
Molar Volume: 150.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-006 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):  4207
       log Kow used: 2.17 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -16.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4027
   Biowin2 (Non-Linear Model)     :   0.0988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 19.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  3.56E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6759 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4619
      Log Koc:  3.665 

 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 = 0.968 (BCF = 9.281)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+015  hours   (1.496E+014 days)
    Half-Life from Model Lake : 3.918E+016  hours   (1.632E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.46e-012       1.11         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement