ChemSpider 2D Image | (2-Amino-1,3-thiazol-4-yl)methyl carbamimidothioate | C5H8N4S2

(2-Amino-1,3-thiazol-4-yl)methyl carbamimidothioate

  • Molecular FormulaC5H8N4S2
  • Average mass188.274 Da
  • Monoisotopic mass188.019043 Da
  • ChemSpider ID65987

More details:

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

(2-Amino-1,3-thiazol-4-yl)methyl carbamimidothioate [ACD/IUPAC Name]
(2-Amino-1,3-thiazol-4-yl)methylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioate de (2-amino-1,3-thiazol-4-yl)méthyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, (2-amino-4-thiazolyl)methyl ester [ACD/Index Name]
(2-AMINO-1,3-THIAZOL-4-YL)METHYL CARBAMIMIDOTHIOATE(WXG01086)
(2-aminothiazol-4-yl)methyl carbamimidothioate
{[(2-amino-1,3-thiazol-4-yl)methyl]sulfanyl}methanimidamide
2-(2-Amino-thiazol-4-ylmethyl)-isothiourea
20166-91-0 [RN]
20167-22-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG 307 [DBID]
AGR 307 [DBID]
NSC83548 [DBID]
TimTec1_000923 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 396.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.5±28.4 °C
Index of Refraction: 1.825
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.05
Polar Surface Area: 142 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 88.6±7.0 dyne/cm
Molar Volume: 108.5±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-006  (Modified Grain method)
    Subcooled liquid VP: 6.72E-005 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):  1.095e+004
       log Kow used: 0.77 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4242
   Biowin2 (Non-Linear Model)     :   0.1720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0531
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4555
 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):  0.00896 Pa (6.72E-005 mm Hg)
  Log Koa (Koawin est  ): 15.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6846 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.2
      Log Koc:  2.477 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+013  hours   (6.803E+011 days)
    Half-Life from Model Lake : 1.781E+014  hours   (7.422E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.65e-010       7.19         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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