ChemSpider 2D Image | 4-Amino-6-chloro-2-(4-nitrophenyl)-3(2H)-pyridazinethione | C10H7ClN4O2S

4-Amino-6-chloro-2-(4-nitrophenyl)-3(2H)-pyridazinethione

  • Molecular FormulaC10H7ClN4O2S
  • Average mass282.706 Da
  • Monoisotopic mass281.997833 Da
  • ChemSpider ID169255

More details:






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

3(2H)-Pyridazinethione, 4-amino-6-chloro-2-(4-nitrophenyl)- [ACD/Index Name]
4-Amino-6-chlor-2-(4-nitrophenyl)-3(2H)-pyridazinthion [German] [ACD/IUPAC Name]
4-Amino-6-chloro-2-(4-nitrophenyl)-3(2H)-pyridazinethione [ACD/IUPAC Name]
4-Amino-6-chloro-2-(4-nitrophényl)-3(2H)-pyridazinethione [French] [ACD/IUPAC Name]
115393-27-6 [RN]
132746-03-3 [RN]
3(2H)-Pyridazinethione,4-amino-6-chloro-2-(4-nitrophenyl)-
4-Amino-6-chloro-2-(4-nitrophenyl)-3(2H)pyridazinethione
4-amino-6-chloro-2-(4-nitrophenyl)pyridazine-3(2h)-thione
ACNPZ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 458.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 70.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.42
ACD/KOC (pH 5.5): 534.44
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.42
ACD/KOC (pH 7.4): 534.44
Polar Surface Area: 120 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 172.3±7.0 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  453.9
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.605E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3504
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2431
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3294
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6918 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.1
      Log Koc:  2.503 

 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 = 0.330 (BCF = 2.138)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.186E+007  hours   (2.994E+006 days)
    Half-Life from Model Lake : 7.839E+008  hours   (3.266E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00059         3.36         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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