ChemSpider 2D Image | 5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine | C9H9N3OS

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

  • Molecular FormulaC9H9N3OS
  • Average mass207.252 Da
  • Monoisotopic mass207.046631 Da
  • ChemSpider ID603720

More details:

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

1,3,4-Thiadiazol-2-amine, 5-(4-methoxyphenyl)- [ACD/Index Name]
1014-25-1 [RN]
2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole
5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
[1014-25-1] [RN]
1,3,4-Thiadiazol-2-amine,5-(4-methoxyphenyl)-
10154-08-2 [RN]
2-AMINO-5- -1,3,4-THIADIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00813220 [DBID]
576026_ALDRICH [DBID]
BAS 00599036 [DBID]
BIM-0017557.P001 [DBID]
CBMicro_017356 [DBID]
CDS1_003852 [DBID]
DivK1c_004892 [DBID]
MLS000105965 [DBID]
SMR000102939 [DBID]
ZINC00064572 [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: 393.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 191.6±28.4 °C
    Index of Refraction: 1.637
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.85
    ACD/KOC (pH 5.5): 304.99
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.12
    ACD/KOC (pH 7.4): 308.85
    Polar Surface Area: 89 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 156.9±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  4890
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9834.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -9.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5470
   Biowin2 (Non-Linear Model)     :   0.6004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1664
   Biowin6 (MITI Non-Linear Model):   0.0541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.0282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8920 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.77
      Log Koc:  1.850 

 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 = 0.124 (BCF = 1.332)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+008  hours   (1.405E+007 days)
    Half-Life from Model Lake : 3.678E+009  hours   (1.532E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.47e-005       15.2         1000       
   Water     39.8            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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