ChemSpider 2D Image | 4H,5H,6H-cyclopenta[c][1,2]thiazol-3-amine | C6H8N2S

4H,5H,6H-cyclopenta[c][1,2]thiazol-3-amine

  • Molecular FormulaC6H8N2S
  • Average mass140.206 Da
  • Monoisotopic mass140.040817 Da
  • ChemSpider ID12955339

More details:

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

4H,5H,6H-cyclopenta[c][1,2]thiazol-3-amine
4H-Cyclopent[c]isothiazol-3-amine, 5,6-dihydro- [ACD/Index Name]
5,6-Dihydro-4H-cyclopenta[c][1,2]thiazol-3-amin [German] [ACD/IUPAC Name]
5,6-Dihydro-4H-cyclopenta[c][1,2]thiazol-3-amine [ACD/IUPAC Name]
5,6-Dihydro-4H-cyclopenta[c][1,2]thiazol-3-amine [French] [ACD/IUPAC Name]
5,6-Dihydro-4H-cyclopenta[c]isothiazol-3-amine
937667-84-0 [RN]
4,5,6-trihydrocyclopenta[2,1-c]isothiazole-3-ylamine
MFCD09035121 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 184.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 65.3±27.3 °C
Index of Refraction: 1.681
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.81
Polar Surface Area: 67 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 103.5±3.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00345  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  3972
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20451 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -6.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5564
   Biowin2 (Non-Linear Model)     :   0.5659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4000  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0457
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1947
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 7.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7748 E-12 cm3/molecule-sec
      Half-Life =     2.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.2
      Log Koc:  2.174 

 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 = 0.493 (BCF = 3.111)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+004  hours   (2675 days)
    Half-Life from Model Lake : 7.004E+005  hours   (2.918E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.118           68           1000       
   Water     32.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement