ChemSpider 2D Image | N-Allyl-2-isonicotinoylhydrazinecarbothioamide | C10H12N4OS

N-Allyl-2-isonicotinoylhydrazinecarbothioamide

  • Molecular FormulaC10H12N4OS
  • Average mass236.294 Da
  • Monoisotopic mass236.073181 Da
  • ChemSpider ID1268023

More details:

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

4-Pyridinecarboxylic acid, 2-[(2-propen-1-ylamino)thioxomethyl]hydrazide [ACD/Index Name]
N1-allyl-2-(4-pyridylcarbonyl)hydrazine-1-carbothioamide
N-Allyl-2-isonicotinoylhydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Allyl-2-isonicotinoylhydrazinecarbothioamide [ACD/IUPAC Name]
N-Allyl-2-isonicotinoylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
(E)-N-allyl-N'-isonicotinoylcarbamohydrazonothioic acid
15886-23-4 [RN]
1-prop-2-enyl-3-(pyridine-4-carbonylamino)thiourea
4-Allyl-1-isonicotinoylthiosemicarbazide
4-PYRIDINECARBOXYLICACID, 2-[(2-PROPEN-1-YLAMINO)THIOXOMETHYL]HYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/40438416 [DBID]
BAS 01377632 [DBID]
Maybridge1_005450 [DBID]
NSC201929 [DBID]
ZINC01735844 [DBID]
ZINC04134510 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 38.18
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.51
    Polar Surface Area: 98 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 190.2±3.0 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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  775.4
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5536e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -13.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6906
   Biowin2 (Non-Linear Model)     :   0.6696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3330
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  7.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.8235 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  205.4
      Log Koc:  2.313 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.625E+011  hours   (2.344E+010 days)
    Half-Life from Model Lake : 6.136E+012  hours   (2.557E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.59e-008       1.44         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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