ChemSpider 2D Image | N'-{(E)-[2-(Diisobutylamino)-5-nitrophenyl]methylene}-2-[(2-oxo-2-phenylethyl)sulfanyl]acetohydrazide | C25H32N4O4S

N'-{(E)-[2-(Diisobutylamino)-5-nitrophenyl]methylene}-2-[(2-oxo-2-phenylethyl)sulfanyl]acetohydrazide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID7873356
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetic acid, 2-[(2-oxo-2-phenylethyl)thio]-, 2-[(1E)-[2-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[2-(Diisobutylamino)-5-nitrophenyl]methylen}-2-[(2-oxo-2-phenylethyl)sulfanyl]acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[2-(Diisobutylamino)-5-nitrophenyl]methylene}-2-[(2-oxo-2-phenylethyl)sulfanyl]acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[2-(Diisobutylamino)-5-nitrophényl]méthylène}-2-[(2-oxo-2-phényléthyl)sulfanyl]acétohydrazide [French] [ACD/IUPAC Name]
(2-Oxo-2-phenyl-ethylsulfanyl)-acetic acid (2-diisobutylamino-5-nitro-benzylidene)-hydrazide
N-((1E)-2-{2-[bis(2-methylpropyl)amino]-5-nitrophenyl}-1-azavinyl)-2-(2-oxo-2-phenylethylthio)acetamide
N'-[(E)-{2-[bis(2-methylpropyl)amino]-5-nitrophenyl}methylidene]-2-[(2-oxo-2-phenylethyl)sulfanyl]acetohydrazide
N`-[(1E)-{2-[BIS(2-METHYLPROPYL)AMINO]-5-NITROPHENYL}METHYLIDENE]-2-[(2-OXO-2-PHENYLETHYL)SULFANYL]ACETOHYDRAZIDE

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

A1038/0048634 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 137.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12427.94
ACD/KOC (pH 5.5): 29672.84
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12427.58
ACD/KOC (pH 7.4): 29672.00
Polar Surface Area: 133 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 408.8±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) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-015  (Modified Grain method)
    Subcooled liquid VP: 5.34E-012 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):  0.009407
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14727 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.572E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1415
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7348  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9029
 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):  7.12E-010 Pa (5.34E-012 mm Hg)
  Log Koa (Koawin est  ): 22.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+003 
       Octanol/air (Koa) model:  3.44E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6963 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.191E+005
      Log Koc:  5.504 

 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 = 2.950 (BCF = 891.5)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+015  hours   (4.551E+013 days)
    Half-Life from Model Lake : 1.192E+016  hours   (4.965E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  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       4.32e-007       3.63         1000       
   Water     1.42            4.32e+003    1000       
   Soil      63.6            8.64e+003    1000       
   Sediment  35              3.89e+004    0          
     Persistence Time: 1.24e+004 hr




                    

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