ChemSpider 2D Image | (2E)-N-Allyl-2-{[5-(4-chlorophenyl)-2-furyl]methylene}hydrazinecarbothioamide | C15H14ClN3OS

(2E)-N-Allyl-2-{[5-(4-chlorophenyl)-2-furyl]methylene}hydrazinecarbothioamide

  • Molecular FormulaC15H14ClN3OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263556

  • Double-bond stereo - Double-bond stereo

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

(2E)-N-Allyl-2-{[5-(4-chlorophenyl)-2-furyl]methylene}hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-N-Allyl-2-{[5-(4-chlorophényl)-2-furyl]méthylène}hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-N-Allyl-2-{[5-(4-chlorphenyl)-2-furyl]methylen}hydrazincarbothioamid [German] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[5-(4-chlorophenyl)-2-furanyl]methylene]-N-2-propen-1-yl-, (2E)- [ACD/Index Name]
({(1E)-2-[5-(4-chlorophenyl)(2-furyl)]-1-azavinyl}amino)(prop-2-enylamino)methane-1-thione
(2E)-2-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-N-(prop-2-en-1-yl)hydrazinecarbothioamide
(E)-N-allyl-2-((5-(4-chlorophenyl)furan-2-yl)methylene)hydrazinecarbothioamide
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
1-[(E)-{[5-(4-chlorophenyl)furan-2-yl]methylidene}amino]-3-(prop-2-en-1-yl)thiourea
301351-29-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00392415 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 8.75E-007 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):  0.437
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.340E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -6.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6230
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2316  (months      )
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8681
 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):  0.000117 Pa (8.75E-007 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0257 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2966 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.532E+004
      Log Koc:  4.815 

 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 = 3.206 (BCF = 1607)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+005  hours   (7818 days)
    Half-Life from Model Lake : 2.047E+006  hours   (8.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0149          1.08         1000       
   Water     7.59            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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