ChemSpider 2D Image | (2Z)-N-Ethyl-2-(4-hydroxy-3-nitrobenzylidene)hydrazinecarbothioamide | C10H12N4O3S

(2Z)-N-Ethyl-2-(4-hydroxy-3-nitrobenzylidene)hydrazinecarbothioamide

  • Molecular FormulaC10H12N4O3S
  • Average mass268.292 Da
  • Monoisotopic mass268.063019 Da
  • ChemSpider ID12251782

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-Ethyl-2-(4-hydroxy-3-nitrobenzyliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-N-Ethyl-2-(4-hydroxy-3-nitrobenzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-N-Éthyl-2-(4-hydroxy-3-nitrobenzylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
benzaldehyde, 4-hydroxy-3-nitro-, 2-[(1Z)-(ethylamino)mercaptomethylene]hydrazone [ACD/Index Name]
Hydrazinecarbothioamide, N-ethyl-2-[(4-hydroxy-3-nitrophenyl)methylene]-, (2Z)- [ACD/Index Name]
N-Ethyl-N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylene]carbamohydrazonothioic acid
(Z)-N-ethyl-2-(4-hydroxy-3-nitrobenzylidene)hydrazinecarbothioamide
4-[(1Z,3Z)-4-(ethylamino)-4-sulfanyl-2,3-diazabuta-1,3-dienyl]-2-nitrophenol
526187-94-0 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 398.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 194.5±30.7 °C
Index of Refraction: 1.646
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 189.7±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
    Subcooled liquid VP: 6.71E-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):  78.63
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -9.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4306
   Biowin2 (Non-Linear Model)     :   0.0831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1447
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  8.95E-005 Pa (6.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4458 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.926E+004
      Log Koc:  4.285 

 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 = 1.442 (BCF = 27.68)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+008  hours   (6.063E+006 days)
    Half-Life from Model Lake : 1.588E+009  hours   (6.615E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       0.00013         2.3          1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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