ChemSpider 2D Image | 5-(Aminomethyl)isothiazol-3(2H)-one | C4H6N2OS

5-(Aminomethyl)isothiazol-3(2H)-one

  • Molecular FormulaC4H6N2OS
  • Average mass130.168 Da
  • Monoisotopic mass130.020081 Da
  • ChemSpider ID5251

More details:






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

3(2H)-Isothiazolone, 5-(aminomethyl)- [ACD/Index Name]
5-(Aminomethyl)-1,2-thiazol-3(2H)-on [German] [ACD/IUPAC Name]
5-(Aminomethyl)-1,2-thiazol-3(2H)-one [ACD/IUPAC Name]
5-(Aminométhyl)-1,2-thiazol-3(2H)-one [French] [ACD/IUPAC Name]
5-(Aminomethyl)isothiazol-3(2H)-one
(thiomuscimol)5-Aminomethyl-isothiazol-3-ol
5-(Aminomethyl)-
5-(Aminomethyl)- 3(2H)-isothiazolone
5-Aminomethyl-3-isothiazolol
62020-54-6 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 96.8±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) =  -1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000598 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):  2.152e+005
       log Kow used: -1.97 (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
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.97  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9360  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4138
   Biowin6 (MITI Non-Linear Model):   0.2576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9658
 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):  0.0797 Pa (0.000598 mm Hg)
  Log Koa (Koawin est  ): 7.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  1.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6012 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.957 Hrs
   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): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.76
      Log Koc:  1.722 

 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: -1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+008  hours   (7.646E+006 days)
    Half-Life from Model Lake : 2.002E+009  hours   (8.342E+007 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       8.59e-005       3.37         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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