ChemSpider 2D Image | 4-Chloro-N'-(thieno[2,3-d]pyrimidin-4-yl)benzenesulfonohydrazide | C12H9ClN4O2S2

4-Chloro-N'-(thieno[2,3-d]pyrimidin-4-yl)benzenesulfonohydrazide

  • Molecular FormulaC12H9ClN4O2S2
  • Average mass340.809 Da
  • Monoisotopic mass339.985535 Da
  • ChemSpider ID2087058

More details:

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

4-Chlor-N'-(thieno[2,3-d]pyrimidin-4-yl)benzolsulfonohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-(thieno[2,3-d]pyrimidin-4-yl)benzenesulfonohydrazide [ACD/IUPAC Name]
4-Chloro-N'-(thiéno[2,3-d]pyrimidin-4-yl)benzènesulfonohydrazide [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-chloro-, 2-(thieno[2,3-d]pyrimidin-4-yl)hydrazide [ACD/Index Name]
N'1-thieno[2,3-d]pyrimidin-4-yl-4-chloro-1-benzenesulfonohydrazide

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

ZINC00116032 [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: 531.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±32.9 °C
Index of Refraction: 1.732
Molar Refractivity: 83.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 48.57
ACD/KOC (pH 5.5): 512.61
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 21.20
ACD/KOC (pH 7.4): 223.70
Polar Surface Area: 121 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 209.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  25.11
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -12.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4029
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2394  (months      )
   Biowin4 (Primary Survey Model) :   3.1907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6110
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2933 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 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 = 1.507 (BCF = 32.13)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+010  hours   (2.176E+009 days)
    Half-Life from Model Lake : 5.696E+011  hours   (2.373E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       5.75e-006       1.28         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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