ChemSpider 2D Image | (2Z)-2-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-N-methylhydrazinecarbothioamide | C10H12N4O4S

(2Z)-2-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-N-methylhydrazinecarbothioamide

  • Molecular FormulaC10H12N4O4S
  • Average mass284.292 Da
  • Monoisotopic mass284.057922 Da
  • ChemSpider ID12250924

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(4-Hydroxy-3-methoxy-5-nitrobenzyliden)-N-methylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-N-methylhydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-(4-Hydroxy-3-méthoxy-5-nitrobenzylidène)-N-méthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
benzaldehyde, 4-hydroxy-3-methoxy-5-nitro-, 2-[(1Z)-mercapto(methylamino)methylene]hydrazone
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-N-methyl-, (2Z)- [ACD/Index Name]
N'-[(Z)-(4-Hydroxy-3-methoxy-5-nitrophenyl)methylene]-N-methylcarbamohydrazonothioic acid
(Z)-2-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-N-methylhydrazinecarbothioamide
4-[(1Z,3Z)-4-(methylamino)-4-sulfanyl-2,3-diazabuta-1,3-dienyl]-6-methoxy-2-ni trophenol
4-[(1Z,3Z)-4-(methylamino)-4-sulfanyl-2,3-diazabuta-1,3-dienyl]-6-methoxy-2-nitrophenol
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-N-methylcarbamohydrazonothioic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 211.4±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 195.4±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-009  (Modified Grain method)
    Subcooled liquid VP: 3.21E-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):  236.2
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.430E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5638
 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):  4.28E-005 Pa (3.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0701 
       Octanol/air (Koa) model:  2.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.717 
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7433 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7589
      Log Koc:  3.880 

 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 = 0.929 (BCF = 8.495)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.663E+010  hours   (1.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       1.17e-005       2.5          1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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