ChemSpider 2D Image | N,N,4-Trimethyl-1,2,3-thiadiazole-5-carboxamide | C6H9N3OS

N,N,4-Trimethyl-1,2,3-thiadiazole-5-carboxamide

  • Molecular FormulaC6H9N3OS
  • Average mass171.220 Da
  • Monoisotopic mass171.046631 Da
  • ChemSpider ID1228059

More details:

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

1,2,3-Thiadiazole-5-carboxamide, N,N,4-trimethyl- [ACD/Index Name]
N,N,4-Trimethyl-1,2,3-thiadiazol-5-carboxamid [German] [ACD/IUPAC Name]
N,N,4-Trimethyl-1,2,3-thiadiazole-5-carboxamide [ACD/IUPAC Name]
N,N,4-Triméthyl-1,2,3-thiadiazole-5-carboxamide [French] [ACD/IUPAC Name]
"N,N,4-trimethyl-1,2,3-thiadiazole-5-carboxamide"
69636-11-9 [RN]
MFCD01314888 [MDL number]

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

ZINC01401781 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 318.7±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.5±28.4 °C
    Index of Refraction: 1.556
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.53
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.23
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.23
    Polar Surface Area: 74 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 136.9±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000372 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):  8671
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4403e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -8.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9309
   Biowin2 (Non-Linear Model)     :   0.9791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3717
   Biowin6 (MITI Non-Linear Model):   0.2341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2627
 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):  0.0496 Pa (0.000372 mm Hg)
  Log Koa (Koawin est  ): 8.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E-005 
       Octanol/air (Koa) model:  4.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00218 
       Mackay model           :  0.00482 
       Octanol/air (Koa) model:  0.00363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9512 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0035 (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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+007  hours   (8.378E+005 days)
    Half-Life from Model Lake : 2.194E+008  hours   (9.14E+006 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       0.000534        15.1         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


    Advertisement