ChemSpider 2D Image | MFCD01439082 | C16H15N3O2S

MFCD01439082

  • Molecular FormulaC16H15N3O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268076

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1,3-Benzodioxol-5-ylmethylen)-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzodioxol-5-ylmethylene)-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(1,3-Benzodioxol-5-ylméthylène)-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
3-[(E)-(2H-1,3-benzodioxol-5-ylmethylidene)amino]-1-(3-methylphenyl)thiourea
3-[(E)-[(2H-1,3-benzodioxol-5-yl)methylidene]amino]-1-(3-methylphenyl)thiourea
7762-93-8 [RN]
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-N-(3-methylphenyl)-, (2E)- [ACD/Index Name]
MFCD01439082
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-N-(3-methylphenyl)hydrazinecarbothioamide
[((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyl)amino][(3-methylphenyl)amino]methane-1-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40357688 [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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  11.17
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.501 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.430E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -6.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1685
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0286
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5062
 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):  7.83E-005 Pa (5.87E-007 mm Hg)
  Log Koa (Koawin est  ): 10.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.00458 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  0.268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 450.2143 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.105 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.18
      Log Koc:  1.692 

 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 = 1.971 (BCF = 93.57)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.678E+005  hours   (1.116E+004 days)
    Half-Life from Model Lake : 2.922E+006  hours   (1.217E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.0168          0.475        1000       
   Water     16.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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