ChemSpider 2D Image | Methyl (2E)-2-(2-furylmethylene)hydrazinecarbodithioate | C7H8N2OS2

Methyl (2E)-2-(2-furylmethylene)hydrazinecarbodithioate

  • Molecular FormulaC7H8N2OS2
  • Average mass200.281 Da
  • Monoisotopic mass200.007797 Da
  • ChemSpider ID4834885

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Furylméthylène)hydrazinecarbodithioate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarbodithioic acid, 2-(2-furanylmethylene)-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(2-furylmethylene)hydrazinecarbodithioate [ACD/IUPAC Name]
Methyl-(2E)-2-(2-furylmethylen)hydrazincarbodithioat [German] [ACD/IUPAC Name]
(E)-(FURAN-2-YLMETHYLIDENE)({[(METHYLSULFANYL)METHANETHIOYL]AMINO})AMINE
(E)-[(FURAN-2-YL)METHYLIDENE]({[(METHYLSULFANYL)METHANETHIOYL]AMINO})AMINE
[((1E)-2-(2-furyl)-1-azavinyl)amino]methylthiomethane-1-thione
133978-93-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 301.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.3±25.7 °C
Index of Refraction: 1.624
Molar Refractivity: 54.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.21
ACD/KOC (pH 5.5): 630.36
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.59
ACD/KOC (pH 7.4): 623.54
Polar Surface Area: 95 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 154.9±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00035  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  1991
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6035e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -3.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5033
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 5.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  4.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  3.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7857 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  417.8
      Log Koc:  2.621 

 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 = 0.509 (BCF = 3.226)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      160.2  hours   (6.674 days)
    Half-Life from Model Lake :       1866  hours   (77.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           1.57         1000       
   Water     37.8            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 374 hr

Click to predict properties on the Chemicalize site


Advertisement