ChemSpider 2D Image | 2,2'-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2-butanediylidene]dihydrazinecarbothioamide | C14H15N7O2S2

2,2'-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2-butanediylidene]dihydrazinecarbothioamide

  • Molecular FormulaC14H15N7O2S2
  • Average mass377.445 Da
  • Monoisotopic mass377.072876 Da
  • ChemSpider ID5190380

More details:






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

2,2'-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2-butandiyliden]dihydrazincarbothioamid [German] [ACD/IUPAC Name]
2,2'-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2-butanediylidene]dihydrazinecarbothioamide [ACD/IUPAC Name]
2,2'-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,2-butanediylidène]dihydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2,2'-[1-[1-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]-1,2-ethanediylidene]bis- [ACD/Index Name]
210165-00-7 [RN]
79512-50-8 [RN]
Ftibamzone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 581.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±30.7 °C
Index of Refraction: 1.774
Molar Refractivity: 98.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 106.39
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 101.08
Polar Surface Area: 202 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 67.5±7.0 dyne/cm
Molar Volume: 235.2±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-014  (Modified Grain method)
    Subcooled liquid VP: 8E-012 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):  33.37
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -16.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0927
 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):  1.07E-009 Pa (8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E+003 
       Octanol/air (Koa) model:  1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.0861 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.5
      Log Koc:  2.186 

 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 = 1.195 (BCF = 15.67)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.575E+014  hours   (2.74E+013 days)
    Half-Life from Model Lake : 7.173E+015  hours   (2.989E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       3.14e-006       1.31         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.125           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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