ChemSpider 2D Image | 5-(Cyclopropylamino)-1,3,4-thiadiazole-2(3H)-thione | C5H7N3S2

5-(Cyclopropylamino)-1,3,4-thiadiazole-2(3H)-thione

  • Molecular FormulaC5H7N3S2
  • Average mass173.259 Da
  • Monoisotopic mass173.008133 Da
  • ChemSpider ID4143433

More details:

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

1,3,4-Thiadiazole-2(3H)-thione, 5-(cyclopropylamino)- [ACD/Index Name]
5-(Cyclopropylamino)-1,3,4-thiadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
5-(Cyclopropylamino)-1,3,4-thiadiazole-2(3H)-thione [ACD/IUPAC Name]
5-(Cyclopropylamino)-1,3,4-thiadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
5-(cyclopropylamino)-1,3,4-thiadiazole-2-thiol
852400-37-4 [RN]
MFCD06655524 [MDL number]

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

ZINC04205866 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 260.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.3±22.6 °C
Index of Refraction: 1.944
Molar Refractivity: 44.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 76.4±7.0 dyne/cm
Molar Volume: 93.2±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-006  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  4.406e+004
       log Kow used: 0.15 (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 :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6651
   Biowin2 (Non-Linear Model)     :   0.6338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.1060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 6.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  2.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.000179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3024 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.2
      Log Koc:  1.152 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.039E+005  hours   (8495 days)
    Half-Life from Model Lake : 2.224E+006  hours   (9.267E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0683          2            1000       
   Water     40.4            360          1000       
   Soil      59.4            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 501 hr

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