ChemSpider 2D Image | (1E,2E)-3-PHENYL-2-PROPENAL THIOSEMICARBAZONE | C10H11N3S

(1E,2E)-3-PHENYL-2-PROPENAL THIOSEMICARBAZONE

  • Molecular FormulaC10H11N3S
  • Average mass205.279 Da
  • Monoisotopic mass205.067368 Da
  • ChemSpider ID5579128

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-3-PHENYL-2-PROPENAL THIOSEMICARBAZONE
(1E,2E)-3-phenylacrylaldehyde thiosemicarbazone
(2E)-2-[(2E)-3-Phenyl-2-propen-1-yliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(2E)-3-Phenyl-2-propen-1-ylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-2-[(2E)-3-Phenylprop-2-en-1-ylidene]hydrazinecarbothioamide
2-propenal, 3-phenyl-, 2-[(1E)-aminomercaptomethylene]hydrazone, (1E,2E)-
Hydrazinecarbothioamide, 2-[(2E)-3-phenyl-2-propen-1-ylidene]-, (2E)- [ACD/Index Name]
MFCD00170595 [MDL number]
N'-[(1E,2E)-3-Phenylprop-2-en-1-ylidene]carbamohydrazonothioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS043593 [DBID]
AIDS-043593 [DBID]
ZINC04483102 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 363.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.3±25.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 61.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.44
    ACD/KOC (pH 5.5): 542.95
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.42
    ACD/KOC (pH 7.4): 542.75
    Polar Surface Area: 83 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 179.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  184.2
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9881
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.1238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3037
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 8.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1732 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.7732 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.846 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1356
      Log Koc:  3.132 

 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 = 1.418 (BCF = 26.16)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.383E+004  hours   (1409 days)
    Half-Life from Model Lake : 3.691E+005  hours   (1.538E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0456          1.23         1000       
   Water     19.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.258           8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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