ChemSpider 2D Image | (2E)-2-[(2E)-3-(5-Nitro-2-furyl)-2-propen-1-ylidene]hydrazinecarbothioamide | C8H8N4O3S

(2E)-2-[(2E)-3-(5-Nitro-2-furyl)-2-propen-1-ylidene]hydrazinecarbothioamide

  • Molecular FormulaC8H8N4O3S
  • Average mass240.239 Da
  • Monoisotopic mass240.031708 Da
  • ChemSpider ID10155303

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(2E)-3-(5-Nitro-2-furyl)-2-propen-1-yliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(2E)-3-(5-Nitro-2-furyl)-2-propen-1-ylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(2E)-3-(5-Nitro-2-furyl)-2-propén-1-ylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-2-[(2E)-3-(5-Nitro-2-furyl)prop-2-en-1-ylidene]hydrazinecarbothioamide
Hydrazinecarbothioamide, 2-[(2E)-3-(5-nitro-2-furanyl)-2-propen-1-ylidene]-, (2E)- [ACD/Index Name]
(1E,2E)-3-(5-nitro-2-furyl)acrylaldehyde thiosemicarbazone
(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinecarbothioamide
(E)-[(2E)-3-(5-NITROFURAN-2-YL)PROP-2-EN-1-YLIDENE]AMINOTHIOUREA
[(E)-[(2E)-3-(5-NITROFURAN-2-YL)PROP-2-EN-1-YLIDENE]AMINO]THIOUREA
3-(5-nitro-2-furyl)acrylaldehyde thiosemicarbazone
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 415.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.3±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 59.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.82
ACD/KOC (pH 5.5): 203.91
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.81
ACD/KOC (pH 7.4): 203.71
Polar Surface Area: 141 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 159.7±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.46E-005 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):  241.6
       log Kow used: 1.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  27 mg/L (18 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.67 mg/L
    Wat Sol (Exper. database match) =  27.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5383
   Biowin2 (Non-Linear Model)     :   0.4452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4496
 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):  0.00328 Pa (2.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000915 
       Octanol/air (Koa) model:  0.00535 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.032 
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0988 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.6988 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.873 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.830 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  848.2
      Log Koc:  2.928 

 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 = 0.792 (BCF = 6.193)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.279E+006  hours   (3.866E+005 days)
    Half-Life from Model Lake : 1.012E+008  hours   (4.218E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.000984        1.22         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

Click to predict properties on the Chemicalize site


Advertisement