ChemSpider 2D Image | 2-Amino-5,6-dihydro-4H-1,3-thiazin-4-one | C4H6N2OS

2-Amino-5,6-dihydro-4H-1,3-thiazin-4-one

  • Molecular FormulaC4H6N2OS
  • Average mass130.168 Da
  • Monoisotopic mass130.020081 Da
  • ChemSpider ID81779

More details:

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

246-396-0 [EINECS]
24676-14-0 [RN]
2-Amino-5,6-dihydro-4H-1,3-thiazin-4-on [German] [ACD/IUPAC Name]
2-Amino-5,6-dihydro-4H-1,3-thiazin-4-one [ACD/IUPAC Name]
2-Amino-5,6-dihydro-4H-1,3-thiazin-4-one [French] [ACD/IUPAC Name]
4H-1,3-Thiazin-4-one, 2-amino-5,6-dihydro- [ACD/Index Name]
2-(r-imino)-5,6-dihydro-4h-1,3-thiazin-4-one
25351-37-5 [RN]
2-amino-5,6-dihydro-1,3-thiazin-4-one
MFCD03175323

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

Density: 1.6±0.1 g/cm3
Boiling Point: 282.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.8±22.6 °C
Index of Refraction: 1.718
Molar Refractivity: 32.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.91
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.91
Polar Surface Area: 81 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 81.3±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00476 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):  5.293e+005
       log Kow used: -0.89 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -9.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.3189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.635 Pa (0.00476 mm Hg)
  Log Koa (Koawin est  ): 8.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-006 
       Octanol/air (Koa) model:  0.000223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.0175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9739 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.1
      Log Koc:  2.513 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.925E+008  hours   (8.021E+006 days)
    Half-Life from Model Lake :   2.1E+009  hours   (8.75E+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       8.17e-005       4.94         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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