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Search term: MF = 'C_{10}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 4-(((5-Amino-1,3,4-thiadiazol-2-yl)thio)methyl)benzonitrile | C10H8N4S2

4-(((5-Amino-1,3,4-thiadiazol-2-yl)thio)methyl)benzonitrile

  • Molecular FormulaC10H8N4S2
  • Average mass248.327 Da
  • Monoisotopic mass248.019043 Da
  • ChemSpider ID612227

More details:

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

299921-59-8 [RN]
4-(((5-Amino-1,3,4-thiadiazol-2-yl)thio)methyl)benzonitrile
4-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzonitrile [ACD/IUPAC Name]
4-{[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]méthyl}benzonitrile [French] [ACD/IUPAC Name]
4-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl}benzonitrile
Benzonitrile, 4-[[(5-amino-1,3,4-thiadiazol-2-yl)thio]methyl]- [ACD/Index Name]
MFCD01872905 [MDL number]
4-([(5-AMINO-1,3,4-THIADIAZOL-2-YL)SULFANYL]METHYL)BENZONITRILE
4-([(5-Amino-1,3,4-thiadiazol-2-yl)thio]methyl)benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2207/0092934 [DBID]
ZINC00084268 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 497.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.7±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 66.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.01
    ACD/KOC (pH 5.5): 328.36
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.04
    ACD/KOC (pH 7.4): 328.74
    Polar Surface Area: 129 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 89.0±5.0 dyne/cm
    Molar Volume: 169.8±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.57E-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):  640.1
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.564E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -12.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  7.43E-005 Pa (5.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8407 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  196.5
      Log Koc:  2.293 

 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 = 0.483 (BCF = 3.041)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.381E+010  hours   (3.075E+009 days)
    Half-Life from Model Lake : 8.052E+011  hours   (3.355E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.25e-007       29           1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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