ChemSpider 2D Image | N,N-Dimethyl-2-({(2E)-2-[1-(2-pyridinyl)ethylidene]hydrazino}carbonothioyl)hydrazinecarbothioamide | C11H16N6S2

N,N-Dimethyl-2-({(2E)-2-[1-(2-pyridinyl)ethylidene]hydrazino}carbonothioyl)hydrazinecarbothioamide

  • Molecular FormulaC11H16N6S2
  • Average mass296.415 Da
  • Monoisotopic mass296.087799 Da
  • ChemSpider ID7832768

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[(Z)-(dimethylamino)(sulfanyl)methylidene]-2-[1-(pyridin-2-yl)ethylidene]hydrazinecarbohydrazonothioic acid
Carbonothioic dihydrazide, N''-[(dimethylamino)thioxomethyl]-N'''-[(1E)-1-(2-pyridinyl)ethylidene]- [ACD/Index Name]
N,N-Dimethyl-2-({(2E)-2-[1-(2-pyridinyl)ethyliden]hydrazino}carbonothioyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-({(2E)-2-[1-(2-pyridinyl)ethylidene]hydrazino}carbonothioyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N,N-Diméthyl-2-({(2E)-2-[1-(2-pyridinyl)éthylidène]hydrazino}carbonothioyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1,1-Dimethyl-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
96860-23-0 [RN]
A 1110U
CARBONOTHIOIC DIHYDRAZIDEN'-[(DIMETHYLAMINO)THIOXOMETHYL]-N'-[(1E)-1-(2-PYRIDINYL)ETHYLIDENE]-
N,N-dimethyl-2-{[(2E)-2-(1-pyridin-2-ylethylidene)hydrazino]carbonothioyl}hydrazinecarbothioamide

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

AIDS191979 [DBID]
AIDS-191979 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 415.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.9±26.5 °C
Index of Refraction: 1.650
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 108.80
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 106.57
Polar Surface Area: 129 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 230.4±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) =  2.06
    Log Kow (Exper. database match) =  1.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  1103
       log Kow used: 1.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4389.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (exp database)
  Log Kaw used:  -11.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6620
   Biowin2 (Non-Linear Model)     :   0.4633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4154
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2888
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.5120 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.790 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  915.5
      Log Koc:  2.962 

 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 = 0.263 (BCF = 1.83)
       log Kow used: 1.25 (expkow database)

 Volatilization from Water:
    Henry LC:  5.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+010  hours   (7.692E+008 days)
    Half-Life from Model Lake : 2.014E+011  hours   (8.392E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.15e-006       0.993        1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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