Found 176 results

Search term: MF = 'C_{6}H_{9}N_{3}OS_{2}'
ChemSpider 2D Image | MFCD01899728 | C6H9N3OS2

MFCD01899728

  • Molecular FormulaC6H9N3OS2
  • Average mass203.285 Da
  • Monoisotopic mass203.018707 Da
  • ChemSpider ID566556

More details:

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

4-Amino-3-ethyl-2-thioxo-2,3-dihydro-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
4-Amino-3-ethyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
4-Amino-3-éthyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
5-Thiazolecarboxamide, 4-amino-3-ethyl-2,3-dihydro-2-thioxo- [ACD/Index Name]
64686-81-3 [RN]
MFCD01899728
4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
4-amino-3-ethyl-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
4-amino-3-ethyl-2-thioxo-1,3-thiazoline-5-carboxamide
4-Amino-3-ethyl-2-thioxo-2,3-dihydrothiazole-5-carboxamide
More...

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

A2145/0090085 [DBID]
BAS 04240626 [DBID]
EU-0028019 [DBID]
MLS000072976 [DBID]
SMR000012768 [DBID]
TimTec1_001396 [DBID]
ZINC00031359 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 362.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.7±30.7 °C
    Index of Refraction: 1.738
    Molar Refractivity: 53.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.51
    ACD/LogD (pH 5.5): -1.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.74
    ACD/LogD (pH 7.4): -1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.74
    Polar Surface Area: 130 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 90.6±5.0 dyne/cm
    Molar Volume: 133.2±5.0 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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  9.556e+004
       log Kow used: -1.95 (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
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0943
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9968  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2737
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3919
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 8.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.00274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4135 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.12
      Log Koc:  1.304 

 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: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.259E+008  hours   (1.775E+007 days)
    Half-Life from Model Lake : 4.646E+009  hours   (1.936E+008 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       4.51e-005       2.23         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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