ChemSpider 2D Image | 5-(2,4-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine | C10H11N3O2S

5-(2,4-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC10H11N3O2S
  • Average mass237.278 Da
  • Monoisotopic mass237.057190 Da
  • ChemSpider ID1512406

More details:

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

1,3,4-Thiadiazol-2-amine, 5-(2,4-dimethoxyphenyl)- [ACD/Index Name]
5-(2,4-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(2,4-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(2,4-Diméthoxyphényl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
299932-63-1 [RN]
5-(2,4-Dimethoxy-phenyl)-[1,3,4]thiadiazol-2-ylamine
5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-ylamine
AC1M04YB
AKOS000225167
BBL020173
More...

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

ZINC02387698 [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: 440.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.4±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.81
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.70
    ACD/KOC (pH 5.5): 412.89
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.75
    ACD/KOC (pH 7.4): 413.57
    Polar Surface Area: 99 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 180.9±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-006 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):  2887
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5297.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2645
   Biowin6 (MITI Non-Linear Model):   0.0754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4689
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7852 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.42
      Log Koc:  1.711 

 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 = 0.187 (BCF = 1.537)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.094E+009  hours   (2.539E+008 days)
    Half-Life from Model Lake : 6.648E+010  hours   (2.77E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.5e-006        1.49         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement