ChemSpider 2D Image | 5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine | C9H8N4O2S2

5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC9H8N4O2S2
  • Average mass268.315 Da
  • Monoisotopic mass268.008881 Da
  • ChemSpider ID312447

More details:

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

1,3,4-Thiadiazol-2-amine, 5-[[(4-nitrophenyl)methyl]thio]- [ACD/Index Name]
5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-[(4-Nitrobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-[[(4-Nitrophenyl)methyl]thio]-1,3,4-thiadiazol-2-amine
72836-11-4 [RN]
5-(4-Nitro-benzylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
5-[(4-nitrobenzyl)thio]-1,3,4-thiadiazol-2-amine
5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
5-[(4-nitrophenyl)methylthio]-1,3,4-thiadiazole-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01127584 [DBID]
BIM-0006659.P001 [DBID]
CBMicro_006506 [DBID]
NSC523934 [DBID]
ZINC00036128 [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: 516.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.3±30.7 °C
    Index of Refraction: 1.715
    Molar Refractivity: 67.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.27
    ACD/KOC (pH 5.5): 390.06
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.30
    ACD/KOC (pH 7.4): 390.43
    Polar Surface Area: 151 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 91.2±5.0 dyne/cm
    Molar Volume: 171.8±5.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-009  (Modified Grain method)
    Subcooled liquid VP: 3.35E-007 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):  217.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1190.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.494E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -12.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0810
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4542
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0449
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  75.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5907 E-12 cm3/molecule-sec
      Half-Life =     1.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.1
      Log Koc:  2.582 

 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 = 0.691 (BCF = 4.913)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.873E+011  hours   (7.805E+009 days)
    Half-Life from Model Lake : 2.043E+012  hours   (8.514E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       2.32e-007       29.9         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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