ChemSpider 2D Image | (2Z,3E)-2,3-Bis[(dimethylcarbamothioyl)hydrazono]propyl acetate | C11H20N6O2S2

(2Z,3E)-2,3-Bis[(dimethylcarbamothioyl)hydrazono]propyl acetate

  • Molecular FormulaC11H20N6O2S2
  • Average mass332.445 Da
  • Monoisotopic mass332.108917 Da
  • ChemSpider ID7851266

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,3E)-2,3-Bis[(dimethylcarbamothioyl)hydrazono]propyl acetate [ACD/IUPAC Name]
(2Z,3E)-2,3-Bis[(dimethylcarbamothioyl)hydrazono]propyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2Z,3E)-2,3-bis[(diméthylcarbamothioyl)hydrazono]propyle [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[2-(acetyloxy)-1-[(E)-[2-[(dimethylamino)thioxomethyl]hydrazinylidene]methyl]ethylidene]-N,N-dimethyl-, (2Z)- [ACD/Index Name]
140158-63-0 [RN]
Acetyl 2,3-dioxopropanal-di-(4,4-dimethylthiosemicarbazone)
Cu-DM-Ac
DM-Ac
Zn-DM-Ac

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.0±29.3 °C
Index of Refraction: 1.584
Molar Refractivity: 89.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 63.40
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 56.29
Polar Surface Area: 146 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 267.0±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  92.46
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1838
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4963  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3209
   Biowin6 (MITI Non-Linear Model):   0.0812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6655
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 13.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  4.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.3257 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.808 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.17
      Log Koc:  1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.042 (BCF = 11)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.523E+009  hours   (1.885E+008 days)
    Half-Life from Model Lake : 4.935E+010  hours   (2.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       3.57e-006       0.96         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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