ChemSpider 2D Image | (1Z)-N-(3-Nitrophenyl)-2-oxopropanehydrazonoyl chloride | C9H8ClN3O3

(1Z)-N-(3-Nitrophenyl)-2-oxopropanehydrazonoyl chloride

  • Molecular FormulaC9H8ClN3O3
  • Average mass241.631 Da
  • Monoisotopic mass241.025421 Da
  • ChemSpider ID7895173

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-N-(3-Nitrophenyl)-2-oxopropanehydrazonoyl chloride [ACD/IUPAC Name]
(1Z)-N-(3-Nitrophenyl)-2-oxopropanhydrazonoylchlorid [German] [ACD/IUPAC Name]
Chlorure de (1Z)-N-(3-nitrophényl)-2-oxopropanehydrazonoyle [French] [ACD/IUPAC Name]
Propanehydrazonoyl chloride, N-(3-nitrophenyl)-2-oxo-, (1Z)- [ACD/Index Name]
(1E)-N-(3-Nitrophenyl)-2-oxopropanehydrazonoyl chloride [ACD/IUPAC Name]
(3Z)-3-chloro-4-[(3-nitrophenyl)amino]-4-azabut-3-en-2-one
(Z)-N'-(3-nitrophenyl)-2-oxopropanehydrazonoyl chloride
77722-21-5 [RN]
AC1NYHCC
DPQHYFVMLRQWBM-XFXZXTDPSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-886/30564038 [DBID]
ZINC08383121 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 359.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 171.0±28.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 58.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.22
    ACD/KOC (pH 5.5): 1478.39
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.21
    ACD/KOC (pH 7.4): 1454.78
    Polar Surface Area: 87 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 169.5±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  1087
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -8.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2229
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2458
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 9.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.000914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8293 E-12 cm3/molecule-sec
      Half-Life =     2.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.47
      Log Koc:  1.956 

 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 = 0.196 (BCF = 1.571)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.58E+006  hours   (3.992E+005 days)
    Half-Life from Model Lake : 1.045E+008  hours   (4.355E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0012          67           1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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