ChemSpider 2D Image | (2Z)-2-(3-Thiocanylidene)hydrazinecarboxamide | C8H15N3OS

(2Z)-2-(3-Thiocanylidene)hydrazinecarboxamide

  • Molecular FormulaC8H15N3OS
  • Average mass201.289 Da
  • Monoisotopic mass201.093582 Da
  • ChemSpider ID4550424

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(3-Thiocanyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2Z)-2-(3-Thiocanylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2Z)-2-(3-Thiocanylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-(3-thiocanylidene)-, (2Z)- [ACD/Index Name]
[(E)-thiocan-3-ylideneamino]urea
[(Z)-thiocan-3-ylideneamino]urea
103794-90-7 [RN]
3-thiocanone semicarbazone
AC1O3WAA
MFCD02327488

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

AO-289/15480012 [DBID]
ZINC00382897 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 53.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.06
    ACD/KOC (pH 5.5): 58.47
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 58.47
    Polar Surface Area: 93 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 54.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  364.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8248.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.5375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.1340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2738 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.045 

 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 = 1.169 (BCF = 14.74)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.395E+007  hours   (1.831E+006 days)
    Half-Life from Model Lake : 4.795E+008  hours   (1.998E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000347        9.41         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 748 hr

    Click to predict properties on the Chemicalize site


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