ChemSpider 2D Image | Benzyl (2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbodithioate | C17H16N2S2

Benzyl (2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbodithioate

  • Molecular FormulaC17H16N2S2
  • Average mass312.452 Da
  • Monoisotopic mass312.075500 Da
  • ChemSpider ID8171258

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(2E)-3-Phényl-2-propén-1-ylidène]hydrazinecarbodithioate de benzyle [French] [ACD/IUPAC Name]
Benzyl (2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazinecarbodithioate [ACD/IUPAC Name]
Benzyl-(2E)-2-[(2E)-3-phenyl-2-propen-1-yliden]hydrazincarbodithioat [German] [ACD/IUPAC Name]
Hydrazinecarbodithioic acid, 2-[(2E)-3-phenyl-2-propen-1-ylidene]-, phenylmethyl ester, (2E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±29.6 °C
Index of Refraction: 1.605
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5414.72
ACD/KOC (pH 5.5): 16370.19
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5309.17
ACD/KOC (pH 7.4): 16051.09
Polar Surface Area: 82 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 281.9±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-008  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  1.056
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -4.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0021
 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):  9.63E-005 Pa (7.22E-007 mm Hg)
  Log Koa (Koawin est  ): 9.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0312 
       Octanol/air (Koa) model:  0.000933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.0695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0034 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 144.6034 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.937 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.888 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): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 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 = 2.900 (BCF = 793.9)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3362  hours   (140.1 days)
    Half-Life from Model Lake : 3.682E+004  hours   (1534 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0458          1.28         1000       
   Water     13.9            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.7            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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