ChemSpider 2D Image | (2Z)-N,N-Diallyl-2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide | C18H20N4OS

(2Z)-N,N-Diallyl-2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide

  • Molecular FormulaC18H20N4OS
  • Average mass340.443 Da
  • Monoisotopic mass340.135773 Da
  • ChemSpider ID7849501
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-N,N-Diallyl-2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-N,N-Diallyl-2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-N,N-Diallyl-2-(1-allyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[1,2-dihydro-2-oxo-1-(2-propen-1-yl)-3H-indol-3-ylidene]-N,N-di-2-propen-1-yl-, (2Z)- [ACD/Index Name]
152128-80-8 [RN]
1-Allylisatin-β-4':4'-diallylthiosemicarbazone
A-Ibdat
Hydrazinecarbothioamide,2-[1,2-dihydro-2-oxo-1-(2-propen-1-yl)-3H-indol-3-ylidene]-N,N-di-2-propen-1-yl-
N-ALLYLISATIN-SS-4',4'-DIALLYLTHIOSEMICARBAZONE
N-Allylisatin-β-4',4'-diallylthiosemicarbazone

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

AIDS088692 [DBID]
AIDS-088692 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.5±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.04
ACD/KOC (pH 5.5): 1858.04
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.95
ACD/KOC (pH 7.4): 1821.58
Polar Surface Area: 80 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 299.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-010  (Modified Grain method)
    Subcooled liquid VP: 5.83E-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):  1.851
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.684E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -8.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0058
   Biowin2 (Non-Linear Model)     :   0.9723
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1894
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2651
 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):  7.77E-006 Pa (5.83E-008 mm Hg)
  Log Koa (Koawin est  ): 12.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  1.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.9975 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.600000 E-17 cm3/molecule-sec
      Half-Life =     0.318 Days (at 7E11 mol/cm3)
      Half-Life =      7.640 Hrs
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5601
      Log Koc:  3.748 

 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 = 2.530 (BCF = 338.8)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+007  hours   (7.774E+005 days)
    Half-Life from Model Lake : 2.035E+008  hours   (8.481E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0072          0.925        1000       
   Water     11.7            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  4.32            8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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