ChemSpider 2D Image | ambazone | C8H11N7S

ambazone

  • Molecular FormulaC8H11N7S
  • Average mass237.285 Da
  • Monoisotopic mass237.079666 Da
  • ChemSpider ID12232507

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(4E)-4-(Carbamimidoylhydrazono)-2,5-cyclohexadien-1-yliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(4E)-4-(Carbamimidoylhydrazono)-2,5-cyclohexadien-1-ylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(4E)-4-(Carbamimidoylhydrazono)-2,5-cyclohexadién-1-ylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-2-[(4E)-4-(Carbamimidoylhydrazono)cyclohexa-2,5-dien-1-ylidene]hydrazinecarbothioamide
(2E)-2-{(4E)-4-[(aminocarbonothioyl)hydrazono]cyclohexa-2,5-dien-1-ylidene}hydrazinecarboximidamide
[(4-Oxo-2,5-cyclohexadien-1-ylidene)amino]guanidine Thiosemicarbazone
2-[4-[(Aminoiminomethyl)hydrazono]-2,5-cyclohexadien-1-ylidene]hydrazinecarbothioamide
208-713-0 [EINECS]
539-21-9 [RN]
ambazona [Spanish] [INN]
More...

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

822 [DBID]
CCRIS 1926 [DBID]
DC 0572 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 386.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.7±30.7 °C
Index of Refraction: 1.762
Molar Refractivity: 62.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.45
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 41.31
Polar Surface Area: 157 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 150.8±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) =  1.40
    Log Kow (Exper. database match) =  1.23
       Exper. Ref:  Kramarczyk,K (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  2474
       log Kow used: 1.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (exp database)
  Log Kaw used:  -13.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8447
   Biowin2 (Non-Linear Model)     :   0.9114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0259
 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):  0.000468 Pa (3.51E-006 mm Hg)
  Log Koa (Koawin est  ): 14.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00641 
       Octanol/air (Koa) model:  202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.8000 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.426 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2008
      Log Koc:  3.303 

 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 = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (expkow database)

 Volatilization from Water:
    Henry LC:  5.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+012  hours   (7.456E+010 days)
    Half-Life from Model Lake : 1.952E+013  hours   (8.134E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       8.09e-009       0.904        1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement