ChemSpider 2D Image | 3-(5-Amino-1,3,4-thiadiazol-2-yl)propanoic acid | C5H7N3O2S

3-(5-Amino-1,3,4-thiadiazol-2-yl)propanoic acid

  • Molecular FormulaC5H7N3O2S
  • Average mass173.193 Da
  • Monoisotopic mass173.025894 Da
  • ChemSpider ID505711

More details:

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

1,3,4-Thiadiazole-2-propanoic acid, 5-amino- [ACD/Index Name]
3-(5-Amino-1,3,4-thiadiazol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(5-Amino-1,3,4-thiadiazol-2-yl)propansäure [German] [ACD/IUPAC Name]
66030-27-1 [RN]
Acide 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
[66030-27-1] [RN]
3-(5-Amino-[1,3,4]thiadiazol-2-yl)-propionic acid
3-(5-Amino-1,3,4-thiadiazol-2-yl)propionic acid
MFCD07626651 [MDL number]

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

BAS 10153181 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 442.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 221.3±29.3 °C
Index of Refraction: 1.652
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -1.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 89.0±3.0 dyne/cm
Molar Volume: 111.6±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  3.801e+005
       log Kow used: -0.48 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.034E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.4657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6492
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2304 E-12 cm3/molecule-sec
      Half-Life =     3.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.284E+011  hours   (5.351E+009 days)
    Half-Life from Model Lake : 1.401E+012  hours   (5.837E+010 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       1.46e-007       79.5         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement