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Search term: 175135-68-9 (Found by approved synonym)
ChemSpider 2D Image | 2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE | C9H5N5O2S2

2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE

  • Molecular FormulaC9H5N5O2S2
  • Average mass279.298 Da
  • Monoisotopic mass278.988464 Da
  • ChemSpider ID2055209

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175135-68-9 [RN]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE
Benzonitrile, 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-5-nitro- [ACD/Index Name]
[175135-68-9] [RN]
2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-5-nitrobenzonitrile
2-(5-amino(1,3,4-thiadiazol-2-ylthio))-5-nitrobenzenecarbonitrile
BENZONITRILE,2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITRO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02170038 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 545.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.6±32.9 °C
    Index of Refraction: 1.753
    Molar Refractivity: 67.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.80
    ACD/KOC (pH 5.5): 262.22
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.80
    ACD/KOC (pH 7.4): 262.23
    Polar Surface Area: 175 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 113.3±5.0 dyne/cm
    Molar Volume: 165.0±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-010  (Modified Grain method)
    Subcooled liquid VP: 4.4E-008 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):  624.4
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1735.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3828
   Biowin2 (Non-Linear Model)     :   0.3254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3677
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 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):  5.87E-006 Pa (4.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9774 E-12 cm3/molecule-sec
      Half-Life =    10.943 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.4
      Log Koc:  2.098 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.02E+012  hours   (3.342E+011 days)
    Half-Life from Model Lake : 8.749E+013  hours   (3.646E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.79e-008       263          1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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