ChemSpider 2D Image | XI3500000 | C3H5N3S

ξ3500000

  • Molecular FormulaC3H5N3S
  • Average mass115.157 Da
  • Monoisotopic mass115.020416 Da
  • ChemSpider ID60308

More details:

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

1,3,4-Thiadiazol-2-amine, 5-methyl- [ACD/Index Name]
1,3,4-thiadiazole, 2-amino-5-methyl-
108-33-8 [RN]
203-573-7 [EINECS]
2-Amino-5-methyl-1,3,4-thiadiazole
2-Amino-5-methyl-1,3,4-thiadizole
5-Methyl-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-Methyl-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-Méthyl-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
ξ3500000
More...

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

MFCD00003110 [DBID]
AI3-61163 [DBID]
CCRIS 4693 [DBID]
NSC 137228 [DBID]
NSC137228 [DBID]
NSC28905 [DBID]
NSC526661 [DBID]
USAF CY-3 [DBID]
ZERO/004544 [DBID]
ZINC01106705 [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: 261.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 111.8±22.6 °C
Index of Refraction: 1.631
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.22
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.25
Polar Surface Area: 80 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 83.9±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    MP  (exp database):  224-225 deg C
    Subcooled liquid VP: 0.00899 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):  1.632e+005
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1813e+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 :   6.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.174E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5136
   Biowin2 (Non-Linear Model)     :   0.5109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7349  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  1.2 Pa (0.00899 mm Hg)
  Log Koa (Koawin est  ): 7.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  5.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.04E-005 
       Mackay model           :  0.0002 
       Octanol/air (Koa) model:  0.000465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8360 E-12 cm3/molecule-sec
      Half-Life =    12.794 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.263
      Log Koc:  0.630 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+006  hours   (4.306E+004 days)
    Half-Life from Model Lake : 1.127E+007  hours   (4.697E+005 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       0.00851         307          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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