ChemSpider 2D Image | (2E)-2-(1-Methyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-ylidene)hydrazinecarbothioamide | C11H19N5S

(2E)-2-(1-Methyl-3,6-diazatricyclo[4.3.1.13,8]undec-9-ylidene)hydrazinecarbothioamide

  • Molecular FormulaC11H19N5S
  • Average mass253.367 Da
  • Monoisotopic mass253.136108 Da
  • ChemSpider ID7878042

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Methyl-3,6-diazatricyclo[4.3.1.13,8]undec-9-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(1-Methyl-3,6-diazatricyclo[4.3.1.13,8]undec-9-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(1-Méthyl-3,6-diazatricyclo[4.3.1.13,8]undéc-9-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undec-9-ylidene)-, (2E)- [ACD/Index Name]
1-Methyl-3,6-diazahomoadamantan-9-one thiosemicarbazone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 393.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.7±30.7 °C
Index of Refraction: 1.779
Molar Refractivity: 69.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.26
Polar Surface Area: 89 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 165.2±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-006  (Modified Grain method)
    Subcooled liquid VP: 4.68E-005 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):  6910
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.163E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -11.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2426
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8633  (months      )
   Biowin4 (Primary Survey Model) :   2.9582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1142
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9759
 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):  0.00624 Pa (4.68E-005 mm Hg)
  Log Koa (Koawin est  ): 12.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.8815 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1167
      Log Koc:  3.067 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+010  hours   (1.058E+009 days)
    Half-Life from Model Lake :  2.77E+011  hours   (1.154E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.19e-007       1.57         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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