ChemSpider 2D Image | N~5~-Allyl-1,2,4-thiadiazole-3,5-diamine | C5H8N4S

N5-Allyl-1,2,4-thiadiazole-3,5-diamine

  • Molecular FormulaC5H8N4S
  • Average mass156.209 Da
  • Monoisotopic mass156.046967 Da
  • ChemSpider ID1362625

More details:

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

1,2,4-Thiadiazole-3,5-diamine, N5-2-propen-1-yl- [ACD/Index Name]
60093-16-5 [RN]
N5-Allyl-1,2,4-thiadiazol-3,5-diamin [German] [ACD/IUPAC Name]
N5-Allyl-1,2,4-thiadiazole-3,5-diamine [ACD/IUPAC Name]
N5-Allyl-1,2,4-thiadiazole-3,5-diamine [French] [ACD/IUPAC Name]
N5-(PROP-2-EN-1-YL)-1,2,4-THIADIAZOLE-3,5-DIAMINE
(3-amino(1,2,4-thiadiazol-5-yl))prop-2-enylamine
3-Amino-5-allylamino-1,2,4-thiadiazole
5-Allylamino-3-amino-1,2,4-thiadiazole
5-N-(prop-2-en-1-yl)-1,2,4-thiadiazole-3,5-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-067/31570060 [DBID]
ZINC02026821 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 301.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±25.9 °C
Index of Refraction: 1.682
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 55.77
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 56.70
Polar Surface Area: 92 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 115.2±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000469  (Modified Grain method)
    Subcooled liquid VP: 0.00256 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):  957.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2743e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.007E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2057
   Biowin2 (Non-Linear Model)     :   0.0464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0000
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0859
 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):  0.341 Pa (0.00256 mm Hg)
  Log Koa (Koawin est  ): 11.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-006 
       Octanol/air (Koa) model:  0.146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000317 
       Mackay model           :  0.000703 
       Octanol/air (Koa) model:  0.921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6862 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00051 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.05
      Log Koc:  1.323 

 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 = 0.987 (BCF = 9.715)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+008  hours   (4.779E+006 days)
    Half-Life from Model Lake : 1.251E+009  hours   (5.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       5.74e-005       5.47         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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