ChemSpider 2D Image | 6-[(E)-(Carbamothioylhydrazono)methyl]-3-pyridinyl phenyl carbonate | C14H12N4O3S

6-[(E)-(Carbamothioylhydrazono)methyl]-3-pyridinyl phenyl carbonate

  • Molecular FormulaC14H12N4O3S
  • Average mass316.335 Da
  • Monoisotopic mass316.063019 Da
  • ChemSpider ID7842584

  • Double-bond stereo - Double-bond stereo

More details:

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

6-[(E)-(Carbamothioylhydrazono)methyl]-3-pyridinyl phenyl carbonate [ACD/IUPAC Name]
6-[(E)-(Carbamothioylhydrazono)methyl]-3-pyridinyl-phenylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 6-[(E)-(carbamothioylhydrazono)méthyl]-3-pyridinyle et de phényle [French] [ACD/IUPAC Name]
Carbonic acid, 6-[(E)-[2-(aminothioxomethyl)hydrazinylidene]methyl]-3-pyridinyl phenyl ester [ACD/Index Name]
52584-56-2 [RN]
5-Phenoxycarbonyloxy-2-formylpyridine thiosemicarbazone
6-((2-Carbamothioylhydrazono)methyl)pyridin-3-yl phenyl carbonate
Carbonic acid, 6-(((aminothioxomethyl)hydrazono)methyl)-3-pyridinyl phenyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 489.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.6±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 84.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.47
ACD/KOC (pH 5.5): 456.67
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.44
ACD/KOC (pH 7.4): 456.31
Polar Surface Area: 131 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 230.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  189.7
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  504.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.908E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.7972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0798
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3971
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5957 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9461
      Log Koc:  3.976 

 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 = 0.846 (BCF = 7.022)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+009  hours   (6.181E+007 days)
    Half-Life from Model Lake : 1.618E+010  hours   (6.743E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       4.57e-005       2.9          1000       
   Water     22.9            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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